CID 3056310

1,3-benzimidazolinediacetonitrile, 2-oxo-

Structural Information

Molecular Formula

C₁₁H₈N₄O

SMILES

C1=CC=C2C(=C1)N(C(=O)N2CC#N)CC#N

InChI

InChI=1S/C11H8N4O/c12-5-7-14-9-3-1-2-4-10(9)15(8-6-13)11(14)16/h1-4H,7-8H2

InChIKey

XYIWKBZRNPTHHM-UHFFFAOYSA-N

Compound name

2-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.06981 Da
Monoisotopic Mass: 0.5
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]+	213.077086	155.4
[M+Na]+	235.059028	167.2
[M-H]-	211.062534	156.6
[M+NH4]+	230.103633	167.4
[M+K]+	251.032968	161.7
[M+H-H2O]+	195.067070	138.3
[M+HCOO]-	257.068011	167.4
[M+CH3COO]-	271.083661	163.0
[M+Na-2H]-	233.044476	157.8
[M]+	212.06926142	149.3
[M]-	212.07035858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe