CID 493153

Chembl367677

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

CC1=NC2=C(N1CC3=CC=CC=C3)C(=O)C=CC2=O

InChI

InChI=1S/C15H12N2O2/c1-10-16-14-12(18)7-8-13(19)15(14)17(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

InChIKey

AQNDCSBBIZSAHD-UHFFFAOYSA-N

Compound name

1-benzyl-2-methylbenzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.08987 Da
Monoisotopic Mass: 2.2
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	156.0
[M+Na]+	275.07909	166.7
[M-H]-	251.08259	161.8
[M+NH4]+	270.12369	173.6
[M+K]+	291.05303	161.7
[M+H-H2O]+	235.08713	147.8
[M+HCOO]-	297.08807	177.4
[M+CH3COO]-	311.10372	169.0
[M+Na-2H]-	273.06454	159.9
[M]+	252.08932	157.6
[M]-	252.09042	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.