CID 55163871

2-(bromomethyl)-4-methylpentanenitrile

Structural Information

Molecular Formula
C7H12BrN
SMILES
CC(C)CC(CBr)C#N
InChI
InChI=1S/C7H12BrN/c1-6(2)3-7(4-8)5-9/h6-7H,3-4H2,1-2H3
InChIKey
IBSQLFGQRHRBBK-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-4-methylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0153 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02258 131.2
[M+Na]+ 212.00452 143.0
[M-H]- 188.00802 133.5
[M+NH4]+ 207.04912 152.2
[M+K]+ 227.97846 133.4
[M+H-H2O]+ 172.01256 125.1
[M+HCOO]- 234.01350 149.6
[M+CH3COO]- 248.02915 195.4
[M+Na-2H]- 209.98997 136.7
[M]+ 189.01475 143.4
[M]- 189.01585 143.4
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

No patent data available for this compound.