CID 211642

23509-61-7

Structural Information

Molecular Formula
C14H16ClNO3S2
SMILES
CC(=O)OCCC1C(N(C(=S)S1)C2=CC(=CC=C2)Cl)(C)O
InChI
InChI=1S/C14H16ClNO3S2/c1-9(17)19-7-6-12-14(2,18)16(13(20)21-12)11-5-3-4-10(15)8-11/h3-5,8,12,18H,6-7H2,1-2H3
InChIKey
ZSITUWXCFFCERL-UHFFFAOYSA-N
Compound name
2-[3-(3-chlorophenyl)-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

345.026 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03328 171.8
[M+Na]+ 368.01522 180.9
[M-H]- 344.01872 176.1
[M+NH4]+ 363.05982 189.0
[M+K]+ 383.98916 174.6
[M+H-H2O]+ 328.02326 167.9
[M+HCOO]- 390.02420 176.2
[M+CH3COO]- 404.03985 203.3
[M+Na-2H]- 366.00067 168.7
[M]+ 345.02545 177.0
[M]- 345.02655 177.0
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.