CID 3000995

Nsc658304

Structural Information

Molecular Formula
C14H19N2O5PS
SMILES
CCOP(=O)(/C(=C/NC(=S)C1=CC=NC=C1)/C(=O)OC)OCC
InChI
InChI=1S/C14H19N2O5PS/c1-4-20-22(18,21-5-2)12(14(17)19-3)10-16-13(23)11-6-8-15-9-7-11/h6-10H,4-5H2,1-3H3,(H,16,23)/b12-10+
InChIKey
FVTWBGSNHOLSJD-ZRDIBKRKSA-N
Compound name
methyl (E)-2-diethoxyphosphoryl-3-(pyridine-4-carbothioylamino)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.07523 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08251 180.1
[M+Na]+ 381.06445 183.7
[M-H]- 357.06795 180.4
[M+NH4]+ 376.10905 191.6
[M+K]+ 397.03839 181.8
[M+H-H2O]+ 341.07249 169.6
[M+HCOO]- 403.07343 200.2
[M+CH3COO]- 417.08908 212.1
[M+Na-2H]- 379.04990 178.1
[M]+ 358.07468 186.2
[M]- 358.07578 186.2
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.