CID 58488452

2-(bromomethyl)butanenitrile

Structural Information

Molecular Formula
C5H8BrN
SMILES
CCC(CBr)C#N
InChI
InChI=1S/C5H8BrN/c1-2-5(3-6)4-7/h5H,2-3H2,1H3
InChIKey
MYGHSIUWISNFEI-UHFFFAOYSA-N
Compound name
2-(bromomethyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

160.98401 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe