CID 13846352

2-(1h-1,3-benzodiazol-6-yl)acetonitrile

Structural Information

Molecular Formula
C9H7N3
SMILES
C1=CC2=C(C=C1CC#N)NC=N2
InChI
InChI=1S/C9H7N3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5-6H,3H2,(H,11,12)
InChIKey
ZQLUGIGOZJUGRM-UHFFFAOYSA-N
Compound name
2-(3H-benzimidazol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.064 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.071276 132.5
[M+Na]+ 180.053218 144.6
[M-H]- 156.056724 132.5
[M+NH4]+ 175.097823 150.8
[M+K]+ 196.027158 139.0
[M+H-H2O]+ 140.061260 118.7
[M+HCOO]- 202.062201 151.2
[M+CH3COO]- 216.077851 144.6
[M+Na-2H]- 178.038666 140.2
[M]+ 157.06345142 127.5
[M]- 157.06454858 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.