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]+ 347.01885 159.6
[M+Na]+ 369.00079 166.3
[M+NH4]+ 364.04539 162.3
[M+K]+ 384.97473 157.1
[M-H]- 345.00429 152.2
[M+Na-2H]- 366.98624 158.5
[M]+ 346.01102 158.6
[M]- 346.01212 158.6
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.