CID 74891137

3-bromo-2-fluoro-6-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6BrFO3
SMILES
COC1=C(C(=C(C=C1)Br)F)C(=O)O
InChI
InChI=1S/C8H6BrFO3/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
WVIPJDXUWXKCBU-UHFFFAOYSA-N
Compound name
3-bromo-2-fluoro-6-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

247.94843 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95571 140.5
[M+Na]+ 270.93765 153.4
[M-H]- 246.94115 145.1
[M+NH4]+ 265.98225 161.1
[M+K]+ 286.91159 142.7
[M+H-H2O]+ 230.94569 140.1
[M+HCOO]- 292.94663 160.1
[M+CH3COO]- 306.96228 188.1
[M+Na-2H]- 268.92310 145.8
[M]+ 247.94788 159.5
[M]- 247.94898 159.5
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