CID 6446854

Phosphonic acid, phenylvinyl-, ethyl p-nitrophenyl ester

Structural Information

Molecular Formula
C16H16NO5P
SMILES
CCOP(=O)(/C=C/C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16NO5P/c1-2-21-23(20,13-12-14-6-4-3-5-7-14)22-16-10-8-15(9-11-16)17(18)19/h3-13H,2H2,1H3/b13-12+
InChIKey
LOAAVSXIKWMBQK-OUKQBFOZSA-N
Compound name
1-[ethoxy-[(E)-2-phenylethenyl]phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08388 176.0
[M+Na]+ 356.06582 180.9
[M-H]- 332.06932 181.4
[M+NH4]+ 351.11042 188.8
[M+K]+ 372.03976 174.1
[M+H-H2O]+ 316.07386 170.0
[M+HCOO]- 378.07480 205.1
[M+CH3COO]- 392.09045 201.4
[M+Na-2H]- 354.05127 181.6
[M]+ 333.07605 178.1
[M]- 333.07715 178.1
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.