CID 81515063

1534980-04-5

Structural Information

Molecular Formula
C9H7BrFN
SMILES
C1=CC(=C(C(=C1)F)Br)CCC#N
InChI
InChI=1S/C9H7BrFN/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5H,2,4H2
InChIKey
SZMOCPATRKLEBW-UHFFFAOYSA-N
Compound name
3-(2-bromo-3-fluorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 135.3
[M+Na]+ 249.96382 149.6
[M-H]- 225.96732 139.0
[M+NH4]+ 245.00842 155.2
[M+K]+ 265.93776 137.5
[M+H-H2O]+ 209.97186 128.3
[M+HCOO]- 271.97280 155.2
[M+CH3COO]- 285.98845 199.0
[M+Na-2H]- 247.94927 142.3
[M]+ 226.97405 146.8
[M]- 226.97515 146.8
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.