CID 16228032

4-fluoro-2-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H7FO2S
SMILES
CSC1=C(C=CC(=C1)F)C(=O)O
InChI
InChI=1S/C8H7FO2S/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
BAKNHOVGZQIGJT-UHFFFAOYSA-N
Compound name
4-fluoro-2-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

186.01508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02236 133.1
[M+Na]+ 209.00430 142.3
[M-H]- 185.00780 134.9
[M+NH4]+ 204.04890 153.0
[M+K]+ 224.97824 139.2
[M+H-H2O]+ 169.01234 127.1
[M+HCOO]- 231.01328 149.7
[M+CH3COO]- 245.02893 178.5
[M+Na-2H]- 206.98975 135.0
[M]+ 186.01453 134.1
[M]- 186.01563 134.1
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