CID 55471

2-[(4-chlorophenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C8H7ClO2S
SMILES
C1=CC(=CC=C1SCC(=O)O)Cl
InChI
InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
YPKLXLYGMAWXDO-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

252
Patents

201.98553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99281 136.5
[M+Na]+ 224.97475 145.5
[M-H]- 200.97825 139.4
[M+NH4]+ 220.01935 156.5
[M+K]+ 240.94869 141.0
[M+H-H2O]+ 184.98279 132.4
[M+HCOO]- 246.98373 149.7
[M+CH3COO]- 260.99938 178.5
[M+Na-2H]- 222.96020 139.3
[M]+ 201.98498 140.2
[M]- 201.98608 140.2
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