CID 202015

Phosphinic acid, dipropyl-, (p-nitrophenyl) ester

Structural Information

Molecular Formula

C₁₂H₁₈NO₄P

SMILES

CCCP(=O)(CCC)OC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H18NO4P/c1-3-9-18(16,10-4-2)17-12-7-5-11(6-8-12)13(14)15/h5-8H,3-4,9-10H2,1-2H3

InChIKey

NGRUBIVZZIPGSZ-UHFFFAOYSA-N

Compound name

1-dipropylphosphoryloxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.09735 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.104626	162.6
[M+Na]+	294.086568	168.5
[M-H]-	270.090074	165.2
[M+NH4]+	289.131173	178.9
[M+K]+	310.060508	162.9
[M+H-H2O]+	254.094610	158.8
[M+HCOO]-	316.095551	191.5
[M+CH3COO]-	330.111201	193.2
[M+Na-2H]-	292.072016	167.8
[M]+	271.09680142	165.9
[M]-	271.09789858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.