CID 79435

5-bromovaleronitrile

Structural Information

Molecular Formula

SMILES

C(CCBr)CC#N

InChI

InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2

InChIKey

NWWWGAKVHCSAEU-UHFFFAOYSA-N

Compound name

5-bromopentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1346
Patents: 160.98401 Da
Monoisotopic Mass: 1.4
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]+	161.99129	128.4
[M+Na]+	183.97323	131.2
[M+NH4]+	179.01783	130.9
[M+K]+	199.94717	127.8
[M-H]-	159.97673	121.6
[M+Na-2H]-	181.95868	128.9
[M]+	160.98346	125.1
[M]-	160.98456	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe