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]+ 227.98188 136.8
[M+Na]+ 249.96382 150.8
[M-H]- 225.96732 140.6
[M+NH4]+ 245.00842 156.6
[M+K]+ 265.93776 139.1
[M+H-H2O]+ 209.97186 129.8
[M+HCOO]- 271.97280 155.9
[M+CH3COO]- 285.98845 199.7
[M+Na-2H]- 247.94927 142.6
[M]+ 226.97405 147.7
[M]- 226.97515 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.