CID 495167

Nsc645065

Structural Information

Molecular Formula
C13H19NO6S
SMILES
CCOC(=O)C1CSC(=C(C(=O)OCC)C(=O)OCC)N1
InChI
InChI=1S/C13H19NO6S/c1-4-18-11(15)8-7-21-10(14-8)9(12(16)19-5-2)13(17)20-6-3/h8,14H,4-7H2,1-3H3
InChIKey
WBZMUIWKYUSFSI-UHFFFAOYSA-N
Compound name
diethyl 2-(4-ethoxycarbonyl-1,3-thiazolidin-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10060 173.9
[M+Na]+ 340.08254 177.5
[M-H]- 316.08604 173.8
[M+NH4]+ 335.12714 188.0
[M+K]+ 356.05648 176.3
[M+H-H2O]+ 300.09058 167.6
[M+HCOO]- 362.09152 184.9
[M+CH3COO]- 376.10717 198.9
[M+Na-2H]- 338.06799 168.0
[M]+ 317.09277 177.5
[M]- 317.09387 177.5
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.