CID 256065

2609-49-6

Structural Information

Molecular Formula

C₁₁H₁₆NO₅P

SMILES

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

InChI

InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3

InChIKey

FORMFFDDQMCTCT-UHFFFAOYSA-N

Compound name

1-(diethoxyphosphorylmethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 767
Patents: 273.0766 Da
Monoisotopic Mass: 1.5
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]+	274.08388	160.2
[M+Na]+	296.06582	166.3
[M-H]-	272.06932	163.0
[M+NH4]+	291.11042	176.3
[M+K]+	312.03976	161.6
[M+H-H2O]+	256.07386	156.3
[M+HCOO]-	318.07480	189.7
[M+CH3COO]-	332.09045	192.2
[M+Na-2H]-	294.05127	166.3
[M]+	273.07605	164.5
[M]-	273.07715	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe