CID 211641

23509-60-6

Structural Information

Molecular Formula
C14H17NO3S2
SMILES
CC(=O)OCCC1C(N(C(=S)S1)C2=CC=CC=C2)(C)O
InChI
InChI=1S/C14H17NO3S2/c1-10(16)18-9-8-12-14(2,17)15(13(19)20-12)11-6-4-3-5-7-11/h3-7,12,17H,8-9H2,1-2H3
InChIKey
TYVJTSMKBQREAZ-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.06497 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.072246 167.7
[M+Na]+ 334.054188 175.6
[M-H]- 310.057694 171.5
[M+NH4]+ 329.098793 185.1
[M+K]+ 350.028128 170.6
[M+H-H2O]+ 294.062230 162.5
[M+HCOO]- 356.063171 176.6
[M+CH3COO]- 370.078821 198.5
[M+Na-2H]- 332.039636 165.4
[M]+ 311.06442142 170.7
[M]- 311.06551858 170.7
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.