CID 5467564

Nsc655940

Structural Information

Molecular Formula
C13H16NO4P
SMILES
CCOP(=O)(/C(=C/C1=CC=CC=C1O)/C#N)OCC
InChI
InChI=1S/C13H16NO4P/c1-3-17-19(16,18-4-2)12(10-14)9-11-7-5-6-8-13(11)15/h5-9,15H,3-4H2,1-2H3/b12-9+
InChIKey
RNSHZWCETVVMSB-FMIVXFBMSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(2-hydroxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08898 162.0
[M+Na]+ 304.07092 170.2
[M-H]- 280.07442 162.8
[M+NH4]+ 299.11552 176.2
[M+K]+ 320.04486 167.6
[M+H-H2O]+ 264.07896 147.6
[M+HCOO]- 326.07990 183.9
[M+CH3COO]- 340.09555 207.7
[M+Na-2H]- 302.05637 163.2
[M]+ 281.08115 160.9
[M]- 281.08225 160.9
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.