CID 2779733

Methyl 1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula
C9H8N2O2
SMILES
COC(=O)C1=CC2=C(C=C1)N=CN2
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKey
WJHHIVYNOVTVGY-UHFFFAOYSA-N
Compound name
methyl 3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

567
Patents

176.05858 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 134.0
[M+Na]+ 199.04780 144.4
[M-H]- 175.05130 135.4
[M+NH4]+ 194.09240 153.9
[M+K]+ 215.02174 141.5
[M+H-H2O]+ 159.05584 127.3
[M+HCOO]- 221.05678 156.3
[M+CH3COO]- 235.07243 175.7
[M+Na-2H]- 197.03325 141.5
[M]+ 176.05803 136.0
[M]- 176.05913 136.0
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