CID 131028334

1-bromo-3-(4-chloro-3-fluorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H7BrClFO
SMILES
C1=CC(=C(C=C1CC(=O)CBr)F)Cl
InChI
InChI=1S/C9H7BrClFO/c10-5-7(13)3-6-1-2-8(11)9(12)4-6/h1-2,4H,3,5H2
InChIKey
RGLBOVVNDLRWCF-UHFFFAOYSA-N
Compound name
1-bromo-3-(4-chloro-3-fluorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.93527 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.942546 144.1
[M+Na]+ 286.924488 157.5
[M-H]- 262.927994 149.4
[M+NH4]+ 281.969093 165.6
[M+K]+ 302.898428 144.4
[M+H-H2O]+ 246.932530 144.6
[M+HCOO]- 308.933471 160.2
[M+CH3COO]- 322.949121 192.0
[M+Na-2H]- 284.909936 149.8
[M]+ 263.93472142 164.2
[M]- 263.93581858 164.2
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.