CID 74891239

2-bromo-6-fluoro-4-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.94843 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.955706 140.5
[M+Na]+ 270.937648 153.4
[M-H]- 246.941154 145.1
[M+NH4]+ 265.982253 161.1
[M+K]+ 286.911588 142.7
[M+H-H2O]+ 230.945690 140.1
[M+HCOO]- 292.946631 160.1
[M+CH3COO]- 306.962281 188.1
[M+Na-2H]- 268.923096 145.8
[M]+ 247.94788142 159.5
[M]- 247.94897858 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

No patent data available for this compound.