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]+ 326.08791 171.8
[M+Na]+ 348.06985 179.2
[M-H]- 324.07335 175.4
[M+NH4]+ 343.11445 188.6
[M+K]+ 364.04379 174.0
[M+H-H2O]+ 308.07789 166.4
[M+HCOO]- 370.07883 180.4
[M+CH3COO]- 384.09448 201.4
[M+Na-2H]- 346.05530 169.0
[M]+ 325.08008 175.1
[M]- 325.08118 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.