CID 85740

4-bromopentanenitrile

Structural Information

Molecular Formula
C5H8BrN
SMILES
CC(CCC#N)Br
InChI
InChI=1S/C5H8BrN/c1-5(6)3-2-4-7/h5H,2-3H2,1H3
InChIKey
HCHUIWDKAUWPJE-UHFFFAOYSA-N
Compound name
4-bromopentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

160.98401 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.99129 121.6
[M+Na]+ 183.97323 134.3
[M-H]- 159.97673 124.1
[M+NH4]+ 179.01783 143.5
[M+K]+ 199.94717 124.8
[M+H-H2O]+ 143.98127 115.9
[M+HCOO]- 205.98221 141.3
[M+CH3COO]- 219.99786 189.7
[M+Na-2H]- 181.95868 129.2
[M]+ 160.98346 133.7
[M]- 160.98456 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe