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Spectral Data   Additional Data   Download  
Molecule
20181307
Chemical name(s)2-(1H-indol-3-yl)acetonitrile
Chemical formulaC10H8N2
Molecular weight156.184
Number of double bond equivalents (DBEs)8.0
Number of all rings, size of smallest set of smallest rings3, 2
Canonical name(s)
CAS-Number
Additional information wikidata; ChEBI;
Links from Unichem: PubChem Compounds;SureChEMBL;PubChem ('Thomson Pharma' subset);Probes And Drugs;ChemicalBook;PDBe (Protein Data Bank Europe);Brenda;Brenda;Human Metabolome Database (HMDB);Rhea;Brenda;Brenda;Brenda;Br... (truncated)
Molecule keywords
DOI
13C Spectrum
20192757 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments12226.MOLD.D3; multplicities generated from proton count
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 D 120.00 120.9120.9
2 D 117.90 117.9117.9
3 D 122.50 122.5120.24
4 D 111.20 111.2111.2
5 S 136.30 136.3136.3
6 S 125.90 125.9125.9
7 D 123.10 123.1123.1
8 S 103.90 103.9103.9
9 T 14.72 14.7
10 S 118.50 118.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 D 120.90 120.9120.0
2 D 117.90 117.9117.9
3 D 120.24 122.5122.5
4 D 111.20 111.2111.2
5 S 136.30 136.3136.3
6 S 125.90 125.9125.9
7 D 123.10 123.1123.1
8 S 103.90 103.9103.9
9 T 14.70 14.72
10 S 118.50 118.5






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