CID 11643974

221289-88-9

Structural Information

Molecular Formula
C8H5N3O
SMILES
C1=CC2=C(C=C1C#N)NC(=O)N2
InChI
InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,(H2,10,11,12)
InChIKey
HMERLJKYKSAIMU-UHFFFAOYSA-N
Compound name
2-oxo-1,3-dihydrobenzimidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

159.04326 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.05054 133.3
[M+Na]+ 182.03248 146.3
[M-H]- 158.03598 132.6
[M+NH4]+ 177.07708 151.0
[M+K]+ 198.00642 140.2
[M+H-H2O]+ 142.04052 120.1
[M+HCOO]- 204.04146 151.2
[M+CH3COO]- 218.05711 145.2
[M+Na-2H]- 180.01793 140.1
[M]+ 159.04271 127.3
[M]- 159.04381 127.3
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

patents stripe