CID 29559943

284673-18-3

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)CN2C=NC3=C2C=CC(=C3)C(=O)O

InChI

InChI=1S/C15H12N2O2/c18-15(19)12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,19)

InChIKey

RBFKLENWRJKDSC-UHFFFAOYSA-N

Compound name

1-benzylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.08987 Da
Monoisotopic Mass: 2.6
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]+	253.09715	155.2
[M+Na]+	275.07909	165.0
[M-H]-	251.08259	159.7
[M+NH4]+	270.12369	171.6
[M+K]+	291.05303	159.9
[M+H-H2O]+	235.08713	146.9
[M+HCOO]-	297.08807	176.7
[M+CH3COO]-	311.10372	167.6
[M+Na-2H]-	273.06454	161.0
[M]+	252.08932	157.1
[M]-	252.09042	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe