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

literature stripe

Patent stripe

patents stripe