CID 4913063

53484-17-6

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CN1C=NC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)

InChIKey

KAJLCBKTWRUQOI-UHFFFAOYSA-N

Compound name

1-methylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 286
Patents: 176.05858 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.06586	133.6
[M+Na]+	199.04780	144.8
[M-H]-	175.05130	135.4
[M+NH4]+	194.09240	153.8
[M+K]+	215.02174	141.9
[M+H-H2O]+	159.05584	127.2
[M+HCOO]-	221.05678	155.9
[M+CH3COO]-	235.07243	177.6
[M+Na-2H]-	197.03325	140.4
[M]+	176.05803	136.1
[M]-	176.05913	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe