CID 106763320

2-(4-bromo-3-chloro-2-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H7BrClFO2
SMILES
CC(C1=C(C(=C(C=C1)Br)Cl)F)C(=O)O
InChI
InChI=1S/C9H7BrClFO2/c1-4(9(13)14)5-2-3-6(10)7(11)8(5)12/h2-4H,1H3,(H,13,14)
InChIKey
MIDCKBFVCVDOTP-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-chloro-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9302 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.937476 146.5
[M+Na]+ 302.919418 159.9
[M-H]- 278.922924 151.0
[M+NH4]+ 297.964023 166.9
[M+K]+ 318.893358 146.9
[M+H-H2O]+ 262.927460 147.2
[M+HCOO]- 324.928401 160.5
[M+CH3COO]- 338.944051 193.4
[M+Na-2H]- 300.904866 150.0
[M]+ 279.92965142 165.9
[M]- 279.93074858 165.9
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.