CID 1132609

2-methyl-1h-1,3-benzodiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=NC2=C(N1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C9H8N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
GZHWABCBKGMLIE-UHFFFAOYSA-N
Compound name
2-methyl-3H-benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

463
Patents

176.05858 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 134.3
[M+Na]+ 199.04780 145.1
[M-H]- 175.05130 134.7
[M+NH4]+ 194.09240 153.7
[M+K]+ 215.02174 141.3
[M+H-H2O]+ 159.05584 128.2
[M+HCOO]- 221.05678 155.0
[M+CH3COO]- 235.07243 175.1
[M+Na-2H]- 197.03325 140.6
[M]+ 176.05803 134.9
[M]- 176.05913 134.9
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