CID 736197

2-((4-fluorophenyl)thio)acetic acid

Structural Information

Molecular Formula
C8H7FO2S
SMILES
C1=CC(=CC=C1F)SCC(=O)O
InChI
InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
HQEROVXUKINLPI-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

121
Patents

186.01508 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.022356 133.8
[M+Na]+ 209.004298 142.2
[M-H]- 185.007804 135.3
[M+NH4]+ 204.048903 153.5
[M+K]+ 224.978238 139.0
[M+H-H2O]+ 169.012340 127.6
[M+HCOO]- 231.013281 150.5
[M+CH3COO]- 245.028931 177.3
[M+Na-2H]- 206.989746 136.4
[M]+ 186.01453142 134.5
[M]- 186.01562858 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe