CID 70699713

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

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
CC1=C(C(=C(C=C1)F)C(=O)O)Br
InChI
InChI=1S/C8H6BrFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
AKGJVRQAQBIZKL-UHFFFAOYSA-N
Compound name
2-bromo-6-fluoro-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

231.95352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 137.9
[M+Na]+ 254.94274 150.9
[M-H]- 230.94624 142.5
[M+NH4]+ 249.98734 159.2
[M+K]+ 270.91668 139.7
[M+H-H2O]+ 214.95078 137.8
[M+HCOO]- 276.95172 157.3
[M+CH3COO]- 290.96737 186.2
[M+Na-2H]- 252.92819 143.2
[M]+ 231.95297 155.6
[M]- 231.95407 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