CID 5861423

Nsc643169

Structural Information

Molecular Formula
C14H16NO5P
SMILES
CCOP(=O)(/C(=C/C1=CC2=C(C=C1)OCO2)/C#N)OCC
InChI
InChI=1S/C14H16NO5P/c1-3-19-21(16,20-4-2)12(9-15)7-11-5-6-13-14(8-11)18-10-17-13/h5-8H,3-4,10H2,1-2H3/b12-7+
InChIKey
QCROMILSZYPNDA-KPKJPENVSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-2-diethoxyphosphorylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0766 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08388 166.1
[M+Na]+ 332.06582 174.9
[M-H]- 308.06932 169.1
[M+NH4]+ 327.11042 179.7
[M+K]+ 348.03976 173.4
[M+H-H2O]+ 292.07386 151.6
[M+HCOO]- 354.07480 186.5
[M+CH3COO]- 368.09045 212.9
[M+Na-2H]- 330.05127 169.0
[M]+ 309.07605 167.2
[M]- 309.07715 167.2
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.