CID 493146

Chembl369279

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)C=CC3=O

InChI

InChI=1S/C14H10N2O2/c17-11-6-7-12(18)14-13(11)15-9-16(14)8-10-4-2-1-3-5-10/h1-7,9H,8H2

InChIKey

XUDVMCPGISZZAE-UHFFFAOYSA-N

Compound name

1-benzylbenzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.07423 Da
Monoisotopic Mass: 1.8
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]+	239.08151	151.4
[M+Na]+	261.06345	161.6
[M-H]-	237.06695	156.9
[M+NH4]+	256.10805	169.1
[M+K]+	277.03739	156.8
[M+H-H2O]+	221.07149	143.0
[M+HCOO]-	283.07243	173.1
[M+CH3COO]-	297.08808	164.4
[M+Na-2H]-	259.04890	156.5
[M]+	238.07368	152.2
[M]-	238.07478	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.