CID 211649

23509-69-5

Structural Information

Molecular Formula
C13H14ClNO3S2
SMILES
CCOC(=O)C1C(N(C(=S)S1)C2=CC=C(C=C2)Cl)(C)O
InChI
InChI=1S/C13H14ClNO3S2/c1-3-18-11(16)10-13(2,17)15(12(19)20-10)9-6-4-8(14)5-7-9/h4-7,10,17H,3H2,1-2H3
InChIKey
YSTWLDAYSRHNKB-UHFFFAOYSA-N
Compound name
ethyl 3-(4-chlorophenyl)-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.01038 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01766 167.7
[M+Na]+ 353.99960 177.2
[M-H]- 330.00310 172.3
[M+NH4]+ 349.04420 185.5
[M+K]+ 369.97354 171.1
[M+H-H2O]+ 314.00764 164.0
[M+HCOO]- 376.00858 172.5
[M+CH3COO]- 390.02423 200.4
[M+Na-2H]- 351.98505 165.1
[M]+ 331.00983 172.5
[M]- 331.01093 172.5
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.