CID 5467590

Nsc656173

Structural Information

Molecular Formula
C13H16NO5P
SMILES
CCOP(=O)(/C(=C/C1=C(C=CC(=C1)O)O)/C#N)OCC
InChI
InChI=1S/C13H16NO5P/c1-3-18-20(17,19-4-2)12(9-14)8-10-7-11(15)5-6-13(10)16/h5-8,15-16H,3-4H2,1-2H3/b12-8+
InChIKey
RRILFFFQVPSWFW-XYOKQWHBSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(2,5-dihydroxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0766 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08388 164.7
[M+Na]+ 320.06582 173.0
[M-H]- 296.06932 164.6
[M+NH4]+ 315.11042 177.8
[M+K]+ 336.03976 170.6
[M+H-H2O]+ 280.07386 150.6
[M+HCOO]- 342.07480 185.3
[M+CH3COO]- 356.09045 208.5
[M+Na-2H]- 318.05127 165.0
[M]+ 297.07605 163.4
[M]- 297.07715 163.4
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.