CID 16994

Dibutyl methylphosphonate

Structural Information

Molecular Formula

C₉H₂₁O₃P

SMILES

CCCCOP(=O)(C)OCCCC

InChI

InChI=1S/C9H21O3P/c1-4-6-8-11-13(3,10)12-9-7-5-2/h4-9H2,1-3H3

InChIKey

NPNBLTJGRBYCJB-UHFFFAOYSA-N

Compound name

1-[butoxy(methyl)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 208.12283 Da
Monoisotopic Mass: 2.0
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]+	209.13011	152.7
[M+Na]+	231.11205	159.0
[M-H]-	207.11555	151.4
[M+NH4]+	226.15665	172.5
[M+K]+	247.08599	158.9
[M+H-H2O]+	191.12009	145.6
[M+HCOO]-	253.12103	180.0
[M+CH3COO]-	267.13668	188.7
[M+Na-2H]-	229.09750	155.3
[M]+	208.12228	160.1
[M]-	208.12338	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe