CID 17020

3-bromopropionitrile

Structural Information

Molecular Formula

SMILES

C(CBr)C#N

InChI

InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2

InChIKey

CQZIEDXCLQOOEH-UHFFFAOYSA-N

Compound name

3-bromopropanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3522
Patents: 132.95271 Da
Monoisotopic Mass: 0.7
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]+	133.959986	111.7
[M+Na]+	155.941928	125.4
[M-H]-	131.945434	114.5
[M+NH4]+	150.986533	134.7
[M+K]+	171.915868	116.1
[M+H-H2O]+	115.949970	106.4
[M+HCOO]-	177.950911	132.9
[M+CH3COO]-	191.966561	184.0
[M+Na-2H]-	153.927376	121.6
[M]+	132.95216142	123.9
[M]-	132.95325858	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe