CID 3787599

1h-indole-2-carbonitrile

Structural Information

Molecular Formula
C9H6N2
SMILES
C1=CC=C2C(=C1)C=C(N2)C#N
InChI
InChI=1S/C9H6N2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H
InChIKey
CBTITARLOCZPDU-UHFFFAOYSA-N
Compound name
1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1441
Patents

142.0531 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.060376 130.6
[M+Na]+ 165.042318 143.1
[M-H]- 141.045824 132.3
[M+NH4]+ 160.086923 150.8
[M+K]+ 181.016258 137.2
[M+H-H2O]+ 125.050360 118.0
[M+HCOO]- 187.051301 150.7
[M+CH3COO]- 201.066951 143.4
[M+Na-2H]- 163.027766 138.3
[M]+ 142.05255142 125.3
[M]- 142.05364858 125.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe