CID 79435

5-bromovaleronitrile

Structural Information

Molecular Formula
C5H8BrN
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

1503
Patents

160.98401 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.99129 119.8
[M+Na]+ 183.97323 132.8
[M-H]- 159.97673 122.2
[M+NH4]+ 179.01783 141.8
[M+K]+ 199.94717 123.0
[M+H-H2O]+ 143.98127 114.1
[M+HCOO]- 205.98221 140.4
[M+CH3COO]- 219.99786 189.0
[M+Na-2H]- 181.95868 128.7
[M]+ 160.98346 132.6
[M]- 160.98456 132.6
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