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]+ 187.02236 136.8
[M+Na]+ 209.00430 148.2
[M+NH4]+ 204.04890 144.7
[M+K]+ 224.97824 140.9
[M-H]- 185.00780 137.0
[M+Na-2H]- 206.98975 141.6
[M]+ 186.01453 138.8
[M]- 186.01563 138.8
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