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]+ 280.93748 146.5
[M+Na]+ 302.91942 159.9
[M-H]- 278.92292 151.0
[M+NH4]+ 297.96402 166.9
[M+K]+ 318.89336 146.9
[M+H-H2O]+ 262.92746 147.2
[M+HCOO]- 324.92840 160.5
[M+CH3COO]- 338.94405 193.4
[M+Na-2H]- 300.90487 150.0
[M]+ 279.92965 165.9
[M]- 279.93075 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.