CID 84795793

3-bromo-6-fluoro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
CC1=C(C=CC(=C1C(=O)O)F)Br
InChI
InChI=1S/C8H6BrFO2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
DHAJISDATRWQGB-UHFFFAOYSA-N
Compound name
3-bromo-6-fluoro-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

231.95352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.960796 137.9
[M+Na]+ 254.942738 150.9
[M-H]- 230.946244 142.5
[M+NH4]+ 249.987343 159.2
[M+K]+ 270.916678 139.7
[M+H-H2O]+ 214.950780 137.8
[M+HCOO]- 276.951721 157.3
[M+CH3COO]- 290.967371 186.2
[M+Na-2H]- 252.928186 143.2
[M]+ 231.95297142 155.6
[M]- 231.95406858 155.6
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