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]+ 241.96114 138.6
[M+Na]+ 263.94308 152.7
[M-H]- 239.94658 142.4
[M+NH4]+ 258.98768 157.8
[M+K]+ 279.91702 141.0
[M+H-H2O]+ 223.95112 131.4
[M+HCOO]- 285.95206 158.0
[M+CH3COO]- 299.96771 200.6
[M+Na-2H]- 261.92853 144.3
[M]+ 240.95331 150.0
[M]- 240.95441 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