CID 3004572

Nsc658482

Structural Information

Molecular Formula
C11H16N2O4S
SMILES
CCOC(=O)C(=CN1CCNC1=S)C(=O)OCC
InChI
InChI=1S/C11H16N2O4S/c1-3-16-9(14)8(10(15)17-4-2)7-13-6-5-12-11(13)18/h7H,3-6H2,1-2H3,(H,12,18)
InChIKey
ZJLNZPFAENSGCS-UHFFFAOYSA-N
Compound name
diethyl 2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.08307 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09035 163.3
[M+Na]+ 295.07229 168.5
[M-H]- 271.07579 162.3
[M+NH4]+ 290.11689 178.2
[M+K]+ 311.04623 166.1
[M+H-H2O]+ 255.08033 156.6
[M+HCOO]- 317.08127 174.4
[M+CH3COO]- 331.09692 191.2
[M+Na-2H]- 293.05774 158.8
[M]+ 272.08252 164.5
[M]- 272.08362 164.5
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.