CID 104359

Diisobutyl isobutylphosphonate

Structural Information

Molecular Formula

C₁₂H₂₇O₃P

SMILES

CC(C)COP(=O)(CC(C)C)OCC(C)C

InChI

InChI=1S/C12H27O3P/c1-10(2)7-14-16(13,9-12(5)6)15-8-11(3)4/h10-12H,7-9H2,1-6H3

InChIKey

AIBYDPPBSBNXMK-UHFFFAOYSA-N

Compound name

2-methyl-1-[2-methylpropoxy(2-methylpropyl)phosphoryl]oxypropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 250.16978 Da
Monoisotopic Mass: 3.5
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]+	251.177056	166.3
[M+Na]+	273.158998	170.8
[M-H]-	249.162504	164.8
[M+NH4]+	268.203603	184.4
[M+K]+	289.132938	171.3
[M+H-H2O]+	233.167040	159.1
[M+HCOO]-	295.167981	189.7
[M+CH3COO]-	309.183631	200.1
[M+Na-2H]-	271.144446	163.8
[M]+	250.16923142	173.0
[M]-	250.17032858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe