CID 51034462

3-bromo-5-chloro-2-fluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrClFO2
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Br)Cl
InChI
InChI=1S/C7H3BrClFO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,(H,11,12)
InChIKey
ZSCAXCZFFCKFAE-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
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

literature stripe

Patent stripe

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