CID 165061

3015-70-1

Structural Information

Molecular Formula

C₁₅H₁₆NO₅P

SMILES

CCOP(=O)(CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H16NO5P/c1-2-20-22(19,12-13-6-4-3-5-7-13)21-15-10-8-14(9-11-15)16(17)18/h3-11H,2,12H2,1H3

InChIKey

XLRKDDZTBFVOSU-UHFFFAOYSA-N

Compound name

1-[benzyl(ethoxy)phosphoryl]oxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 321.0766 Da
Monoisotopic Mass: 3.0
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]+	322.08388	172.1
[M+Na]+	344.06582	177.1
[M-H]-	320.06932	177.7
[M+NH4]+	339.11042	185.4
[M+K]+	360.03976	171.1
[M+H-H2O]+	304.07386	166.3
[M+HCOO]-	366.07480	201.3
[M+CH3COO]-	380.09045	200.1
[M+Na-2H]-	342.05127	178.3
[M]+	321.07605	174.7
[M]-	321.07715	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe