CID 15842

Alpha-benzyl-alpha-bromomalodinitrile

Structural Information

Molecular Formula

C₁₀H₇BrN₂

SMILES

C1=CC=C(C=C1)C(C(C#N)C#N)Br

InChI

InChI=1S/C10H7BrN2/c11-10(9(6-12)7-13)8-4-2-1-3-5-8/h1-5,9-10H

InChIKey

KNXSYQMLFMHKLE-UHFFFAOYSA-N

Compound name

2-[bromo(phenyl)methyl]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 233.97926 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]+	234.986536	152.3
[M+Na]+	256.968478	163.9
[M-H]-	232.971984	155.3
[M+NH4]+	252.013083	165.9
[M+K]+	272.942418	153.6
[M+H-H2O]+	216.976520	141.3
[M+HCOO]-	278.977461	165.9
[M+CH3COO]-	292.993111	218.5
[M+Na-2H]-	254.953926	155.2
[M]+	233.97871142	155.7
[M]-	233.97980858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe