CID 137940751

3-bromo-5-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
C1=C(C=C(C=C1C(=O)O)Br)C(F)F
InChI
InChI=1S/C8H5BrF2O2/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,7H,(H,12,13)
InChIKey
WBOOCIGCKUHOOY-UHFFFAOYSA-N
Compound name
3-bromo-5-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.9441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.951376 143.1
[M+Na]+ 272.933318 155.0
[M-H]- 248.936824 146.0
[M+NH4]+ 267.977923 163.2
[M+K]+ 288.907258 143.7
[M+H-H2O]+ 232.941360 141.9
[M+HCOO]- 294.942301 160.5
[M+CH3COO]- 308.957951 188.5
[M+Na-2H]- 270.918766 147.0
[M]+ 249.94355142 158.6
[M]- 249.94464858 158.6
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