CID 1824907

311333-74-1

Structural Information

Molecular Formula
C12H14N2O4S3
SMILES
CCOC(=O)CSC1=C(C(=NS1)SCC(=O)OCC)C#N
InChI
InChI=1S/C12H14N2O4S3/c1-3-17-9(15)6-19-11-8(5-13)12(21-14-11)20-7-10(16)18-4-2/h3-4,6-7H2,1-2H3
InChIKey
UBZJVVBKPRCRAD-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

346.01157 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.018846 181.9
[M+Na]+ 369.000788 191.0
[M-H]- 345.004294 184.4
[M+NH4]+ 364.045393 195.1
[M+K]+ 384.974728 187.6
[M+H-H2O]+ 329.008830 169.4
[M+HCOO]- 391.009771 184.9
[M+CH3COO]- 405.025421 215.7
[M+Na-2H]- 366.986236 178.0
[M]+ 346.01102142 184.4
[M]- 346.01211858 184.4
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.