CID 3004592

Nsc658509

Structural Information

Molecular Formula
C12H17N2O6PS
SMILES
CCOP(=O)(/C(=C\N1C=CC(=O)NC1=S)/C(=O)OC)OCC
InChI
InChI=1S/C12H17N2O6PS/c1-4-19-21(17,20-5-2)9(11(16)18-3)8-14-7-6-10(15)13-12(14)22/h6-8H,4-5H2,1-3H3,(H,13,15,22)/b9-8-
InChIKey
SRDJUQZKMPKQOH-HJWRWDBZSA-N
Compound name
methyl (Z)-2-diethoxyphosphoryl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0545 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06178 172.4
[M+Na]+ 371.04372 179.2
[M-H]- 347.04722 171.0
[M+NH4]+ 366.08832 183.1
[M+K]+ 387.01766 176.4
[M+H-H2O]+ 331.05176 162.6
[M+HCOO]- 393.05270 190.7
[M+CH3COO]- 407.06835 205.2
[M+Na-2H]- 369.02917 170.5
[M]+ 348.05395 179.3
[M]- 348.05505 179.3
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.