CID 370247

Nsc643020

Structural Information

Molecular Formula
C15H22NO8P
SMILES
CCOC(=O)C(C(C1=CC=C(C=C1)[N+](=O)[O-])O)P(=O)(OCC)OCC
InChI
InChI=1S/C15H22NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,17H,4-6H2,1-3H3
InChIKey
HPXHVYAJDITCRU-UHFFFAOYSA-N
Compound name
ethyl 2-diethoxyphosphoryl-3-hydroxy-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1083 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11558 182.8
[M+Na]+ 398.09752 186.7
[M-H]- 374.10102 180.7
[M+NH4]+ 393.14212 187.6
[M+K]+ 414.07146 182.2
[M+H-H2O]+ 358.10556 178.3
[M+HCOO]- 420.10650 194.7
[M+CH3COO]- 434.12215 208.1
[M+Na-2H]- 396.08297 184.4
[M]+ 375.10775 174.8
[M]- 375.10885 174.8
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.