CID 97811

50652-91-0

Structural Information

Molecular Formula

C₁₁H₁₆NO₆P

SMILES

CCOP(=O)(C(C1=CC(=CC=C1)[N+](=O)[O-])O)OCC

InChI

InChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-6-5-7-10(8-9)12(14)15/h5-8,11,13H,3-4H2,1-2H3

InChIKey

XQHANJBMOMOBPM-UHFFFAOYSA-N

Compound name

diethoxyphosphoryl-(3-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 11
Patents: 289.07153 Da
Monoisotopic Mass: 1.0
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]+	290.07881	159.3
[M+Na]+	312.06075	168.8
[M+NH4]+	307.10535	164.1
[M+K]+	328.03469	168.6
[M-H]-	288.06425	158.9
[M+Na-2H]-	310.04620	162.3
[M]+	289.07098	160.0
[M]-	289.07208	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe