CID 493151

Chembl424054

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

CN1C=NC2=C1C(=O)C=CC2=O

InChI

InChI=1S/C8H6N2O2/c1-10-4-9-7-5(11)2-3-6(12)8(7)10/h2-4H,1H3

InChIKey

PFAIYIKEIPOPRK-UHFFFAOYSA-N

Compound name

1-methylbenzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 162.04292 Da
Monoisotopic Mass: 0.2
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]+	163.05020	129.4
[M+Na]+	185.03214	141.0
[M-H]-	161.03564	132.2
[M+NH4]+	180.07674	150.9
[M+K]+	201.00608	138.5
[M+H-H2O]+	145.04018	123.2
[M+HCOO]-	207.04112	151.8
[M+CH3COO]-	221.05677	177.2
[M+Na-2H]-	183.01759	135.7
[M]+	162.04237	130.8
[M]-	162.04347	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe