CID 24213794

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

Structural Information

Molecular Formula
C9H5BrFNO
SMILES
C1=CC(=C(C=C1Br)F)C(=O)CC#N
InChI
InChI=1S/C9H5BrFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey
JYQGDFCINOSMOC-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-fluorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

240.95386 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.961136 138.6
[M+Na]+ 263.943078 152.7
[M-H]- 239.946584 142.4
[M+NH4]+ 258.987683 157.8
[M+K]+ 279.917018 141.0
[M+H-H2O]+ 223.951120 131.4
[M+HCOO]- 285.952061 158.0
[M+CH3COO]- 299.967711 200.6
[M+Na-2H]- 261.928526 144.3
[M]+ 240.95331142 150.0
[M]- 240.95440858 150.0
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