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 181.9
[M+Na]+ 369.00079 191.0
[M-H]- 345.00429 184.4
[M+NH4]+ 364.04539 195.1
[M+K]+ 384.97473 187.6
[M+H-H2O]+ 329.00883 169.4
[M+HCOO]- 391.00977 184.9
[M+CH3COO]- 405.02542 215.7
[M+Na-2H]- 366.98624 178.0
[M]+ 346.01102 184.4
[M]- 346.01212 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.