CID 493152

Chembl174383

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CCCCN1C=NC2=C1C(=O)C=CC2=O

InChI

InChI=1S/C11H12N2O2/c1-2-3-6-13-7-12-10-8(14)4-5-9(15)11(10)13/h4-5,7H,2-3,6H2,1H3

InChIKey

KFFLBGSOCLEVOS-UHFFFAOYSA-N

Compound name

1-butylbenzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 204.08987 Da
Monoisotopic Mass: 1.4
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	143.5
[M+Na]+	227.07909	153.7
[M-H]-	203.08259	145.7
[M+NH4]+	222.12369	163.3
[M+K]+	243.05303	150.5
[M+H-H2O]+	187.08713	136.6
[M+HCOO]-	249.08807	164.8
[M+CH3COO]-	263.10372	186.2
[M+Na-2H]-	225.06454	148.1
[M]+	204.08932	145.9
[M]-	204.09042	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe