CID 88313

Diethyl tert-butylphosphonate

Structural Information

Molecular Formula

C₈H₁₉O₃P

SMILES

CCOP(=O)(C(C)(C)C)OCC

InChI

InChI=1S/C8H19O3P/c1-6-10-12(9,11-7-2)8(3,4)5/h6-7H2,1-5H3

InChIKey

XZNUCIHUJKMHQG-UHFFFAOYSA-N

Compound name

2-diethoxyphosphoryl-2-methylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 194.10718 Da
Monoisotopic Mass: 1.2
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]+	195.114456	147.9
[M+Na]+	217.096398	155.2
[M-H]-	193.099904	147.3
[M+NH4]+	212.141003	168.6
[M+K]+	233.070338	155.8
[M+H-H2O]+	177.104440	141.8
[M+HCOO]-	239.105381	174.1
[M+CH3COO]-	253.121031	185.4
[M+Na-2H]-	215.081846	152.2
[M]+	194.10663142	154.4
[M]-	194.10772858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe