CID 3004630

Nsc658908

Structural Information

Molecular Formula
C11H14N2O5S
SMILES
CCOC(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC
InChI
InChI=1S/C11H14N2O5S/c1-3-17-9(15)7(10(16)18-4-2)5-13-6-8(14)12-11(13)19/h5H,3-4,6H2,1-2H3,(H,12,14,19)
InChIKey
IWKNNRUIKYWILV-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06235 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06963 164.0
[M+Na]+ 309.05157 170.2
[M-H]- 285.05507 163.4
[M+NH4]+ 304.09617 178.5
[M+K]+ 325.02551 167.6
[M+H-H2O]+ 269.05961 157.7
[M+HCOO]- 331.06055 175.5
[M+CH3COO]- 345.07620 193.8
[M+Na-2H]- 307.03702 159.2
[M]+ 286.06180 166.4
[M]- 286.06290 166.4
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.