CID 11286979

4-fluoro-3-(methylsulfanyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

186.01508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.022356 133.1
[M+Na]+ 209.004298 142.3
[M-H]- 185.007804 134.9
[M+NH4]+ 204.048903 153.0
[M+K]+ 224.978238 139.2
[M+H-H2O]+ 169.012340 127.1
[M+HCOO]- 231.013281 149.7
[M+CH3COO]- 245.028931 178.5
[M+Na-2H]- 206.989746 135.0
[M]+ 186.01453142 134.1
[M]- 186.01562858 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