CID 3004540

Nsc658315

Structural Information

Molecular Formula
C12H17N2O7PS
SMILES
CCOP(=O)(/C(=C/N1C(=O)CC(=O)NC1=S)/C(=O)OC)OCC
InChI
InChI=1S/C12H17N2O7PS/c1-4-20-22(18,21-5-2)8(11(17)19-3)7-14-10(16)6-9(15)13-12(14)23/h7H,4-6H2,1-3H3,(H,13,15,23)/b8-7+
InChIKey
QBRDMNLBBRNUEY-BQYQJAHWSA-N
Compound name
methyl (E)-2-diethoxyphosphoryl-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0494 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05668 173.9
[M+Na]+ 387.03862 178.5
[M-H]- 363.04212 171.5
[M+NH4]+ 382.08322 183.6
[M+K]+ 403.01256 176.6
[M+H-H2O]+ 347.04666 164.8
[M+HCOO]- 409.04760 188.4
[M+CH3COO]- 423.06325 209.0
[M+Na-2H]- 385.02407 169.7
[M]+ 364.04885 178.0
[M]- 364.04995 178.0
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.