CID 53330455

5-bromo-2-chloro-4-fluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrClFO2
SMILES
C1=C(C(=CC(=C1Br)F)Cl)C(=O)O
InChI
InChI=1S/C7H3BrClFO2/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2H,(H,11,12)
InChIKey
DTJGLOLRNBDUFB-UHFFFAOYSA-N
Compound name
5-bromo-2-chloro-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

251.8989 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.90618 137.2
[M+Na]+ 274.88812 151.7
[M-H]- 250.89162 141.9
[M+NH4]+ 269.93272 158.7
[M+K]+ 290.86206 138.7
[M+H-H2O]+ 234.89616 138.2
[M+HCOO]- 296.89710 152.7
[M+CH3COO]- 310.91275 186.9
[M+Na-2H]- 272.87357 142.9
[M]+ 251.89835 156.5
[M]- 251.89945 156.5
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