CID 24837920

Ethanethioic acid, s-(2-(2-(2-(2-hydroxyphenyl)ethyl)-3-thiazolidinyl)-2-oxoethyl) ester

Structural Information

Molecular Formula
C15H19NO3S2
SMILES
CC(=S)OCC(=O)N1CCS[C@H]1CCC2=CC=CC=C2O
InChI
InChI=1S/C15H19NO3S2/c1-11(20)19-10-14(18)16-8-9-21-15(16)7-6-12-4-2-3-5-13(12)17/h2-5,15,17H,6-10H2,1H3/t15-/m0/s1
InChIKey
KBDGQNVSMGAMRX-HNNXBMFYSA-N
Compound name
O-[2-[(2S)-2-[2-(2-hydroxyphenyl)ethyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08063 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.087906 174.4
[M+Na]+ 348.069848 180.1
[M-H]- 324.073354 177.7
[M+NH4]+ 343.114453 189.0
[M+K]+ 364.043788 175.1
[M+H-H2O]+ 308.077890 168.0
[M+HCOO]- 370.078831 182.1
[M+CH3COO]- 384.094481 200.9
[M+Na-2H]- 346.055296 169.4
[M]+ 325.08008142 176.3
[M]- 325.08117858 176.3
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

No patent data available for this compound.