CID 130134966

2-(2-bromo-5-fluorophenyl)propanenitrile

Structural Information

Molecular Formula
C9H7BrFN
SMILES
CC(C#N)C1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C9H7BrFN/c1-6(5-12)8-4-7(11)2-3-9(8)10/h2-4,6H,1H3
InChIKey
GHSQGIZLIZIMTJ-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-fluorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.9746 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.981876 136.8
[M+Na]+ 249.963818 150.8
[M-H]- 225.967324 140.6
[M+NH4]+ 245.008423 156.6
[M+K]+ 265.937758 139.1
[M+H-H2O]+ 209.971860 129.8
[M+HCOO]- 271.972801 155.9
[M+CH3COO]- 285.988451 199.7
[M+Na-2H]- 247.949266 142.6
[M]+ 226.97405142 147.7
[M]- 226.97514858 147.7
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

No patent data available for this compound.