CID 4712703

284673-16-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC(C)N1C=NC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)

InChIKey

SQIQIYYPWAELAC-UHFFFAOYSA-N

Compound name

1-propan-2-ylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 204.08987 Da
Monoisotopic Mass: 1.7
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]+	205.09715	143.2
[M+Na]+	227.07909	153.2
[M-H]-	203.08259	144.7
[M+NH4]+	222.12369	162.1
[M+K]+	243.05303	150.3
[M+H-H2O]+	187.08713	136.5
[M+HCOO]-	249.08807	163.7
[M+CH3COO]-	263.10372	184.5
[M+Na-2H]-	225.06454	147.6
[M]+	204.08932	145.7
[M]-	204.09042	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.