CID 15455

Tetraethyl methylenediphosphonate

Structural Information

Molecular Formula

C₉H₂₂O₆P₂

SMILES

CCOP(=O)(CP(=O)(OCC)OCC)OCC

InChI

InChI=1S/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3

InChIKey

STJWVOQLJPNAQL-UHFFFAOYSA-N

Compound name

1-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 1209
Patents: 288.08917 Da
Monoisotopic Mass: 0.3
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]+	289.096446	169.6
[M+Na]+	311.078388	175.7
[M-H]-	287.081894	167.3
[M+NH4]+	306.122993	174.8
[M+K]+	327.052328	176.9
[M+H-H2O]+	271.086430	160.1
[M+HCOO]-	333.087371	193.3
[M+CH3COO]-	347.103021	201.7
[M+Na-2H]-	309.063836	171.7
[M]+	288.08862142	181.5
[M]-	288.08971858	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe