CID 53434278

3-(2-bromo-4-fluorophenyl)propanenitrile

Structural Information

Molecular Formula
C9H7BrFN
SMILES
C1=CC(=C(C=C1F)Br)CCC#N
InChI
InChI=1S/C9H7BrFN/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-4,6H,1-2H2
InChIKey
ODGWJNBLBSQNKG-UHFFFAOYSA-N
Compound name
3-(2-bromo-4-fluorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

226.9746 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98188 143.2
[M+Na]+ 249.96382 147.6
[M+NH4]+ 245.00842 145.5
[M+K]+ 265.93776 143.0
[M-H]- 225.96732 137.0
[M+Na-2H]- 247.94927 144.8
[M]+ 226.97405 140.4
[M]- 226.97515 140.4
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

patents stripe