CID 3004664

Nsc659396

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
CCOC(=O)/C(=C\N1CC(=O)NC1=S)/C(=O)C(=O)OCC
InChI
InChI=1S/C12H14N2O6S/c1-3-19-10(17)7(9(16)11(18)20-4-2)5-14-6-8(15)13-12(14)21/h5H,3-4,6H2,1-2H3,(H,13,15,21)/b7-5-
InChIKey
QIIGURFPRIVSHT-ALCCZGGFSA-N
Compound name
diethyl (3Z)-2-oxo-3-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05725 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 169.3
[M+Na]+ 337.04647 174.6
[M-H]- 313.04997 168.5
[M+NH4]+ 332.09107 182.2
[M+K]+ 353.02041 172.4
[M+H-H2O]+ 297.05451 162.9
[M+HCOO]- 359.05545 179.8
[M+CH3COO]- 373.07110 199.1
[M+Na-2H]- 335.03192 163.4
[M]+ 314.05670 172.1
[M]- 314.05780 172.1
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.