CID 71446052

1-methyl-2-oxo-2,3-dihydro-1h-1,3-benzodiazole-4-carbonitrile

Structural Information

Molecular Formula
C9H7N3O
SMILES
CN1C2=CC=CC(=C2NC1=O)C#N
InChI
InChI=1S/C9H7N3O/c1-12-7-4-2-3-6(5-10)8(7)11-9(12)13/h2-4H,1H3,(H,11,13)
InChIKey
VNOFRQZGPOCNBV-UHFFFAOYSA-N
Compound name
1-methyl-2-oxo-3H-benzimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

173.05891 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.06619 135.8
[M+Na]+ 196.04813 149.6
[M-H]- 172.05163 136.6
[M+NH4]+ 191.09273 153.9
[M+K]+ 212.02207 144.1
[M+H-H2O]+ 156.05617 122.5
[M+HCOO]- 218.05711 154.8
[M+CH3COO]- 232.07276 148.3
[M+Na-2H]- 194.03358 142.0
[M]+ 173.05836 132.1
[M]- 173.05946 132.1
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.