CID 211640

23509-59-3

Structural Information

Molecular Formula
C15H19NO3S2
SMILES
CC(=O)OCCC1C(N(C(=S)S1)CC2=CC=CC=C2)(C)O
InChI
InChI=1S/C15H19NO3S2/c1-11(17)19-9-8-13-15(2,18)16(14(20)21-13)10-12-6-4-3-5-7-12/h3-7,13,18H,8-10H2,1-2H3
InChIKey
YQXUPORCTYPMDO-UHFFFAOYSA-N
Compound name
2-(3-benzyl-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08063 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.087906 171.8
[M+Na]+ 348.069848 179.2
[M-H]- 324.073354 175.4
[M+NH4]+ 343.114453 188.6
[M+K]+ 364.043788 174.0
[M+H-H2O]+ 308.077890 166.4
[M+HCOO]- 370.078831 180.4
[M+CH3COO]- 384.094481 201.4
[M+Na-2H]- 346.055296 169.0
[M]+ 325.08008142 175.1
[M]- 325.08117858 175.1
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

No patent data available for this compound.