CID 6474383

Nsc672864

Structural Information

Molecular Formula
C13H20N3O3P
SMILES
CCOP(=O)(/C(=C\C1=CC=CN1N(C)C)/C#N)OCC
InChI
InChI=1S/C13H20N3O3P/c1-5-18-20(17,19-6-2)13(11-14)10-12-8-7-9-16(12)15(3)4/h7-10H,5-6H2,1-4H3/b13-10-
InChIKey
VHILLNLPYVSLHJ-RAXLEYEMSA-N
Compound name
(Z)-2-diethoxyphosphoryl-3-[1-(dimethylamino)pyrrol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.12424 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13152 164.5
[M+Na]+ 320.11346 171.5
[M-H]- 296.11696 165.9
[M+NH4]+ 315.15806 179.0
[M+K]+ 336.08740 170.9
[M+H-H2O]+ 280.12150 148.3
[M+HCOO]- 342.12244 187.9
[M+CH3COO]- 356.13809 217.9
[M+Na-2H]- 318.09891 164.0
[M]+ 297.12369 164.8
[M]- 297.12479 164.8
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.