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]+ 326.08791 174.4
[M+Na]+ 348.06985 180.1
[M-H]- 324.07335 177.7
[M+NH4]+ 343.11445 189.0
[M+K]+ 364.04379 175.1
[M+H-H2O]+ 308.07789 168.0
[M+HCOO]- 370.07883 182.1
[M+CH3COO]- 384.09448 200.9
[M+Na-2H]- 346.05530 169.4
[M]+ 325.08008 176.3
[M]- 325.08118 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.