CID 20836442

Phosphonic acid, bis(2-methylpentyl) ester

Structural Information

Molecular Formula

C₁₂H₂₆O₃P

SMILES

CCCC(C)CO[P+](=O)OCC(C)CCC

InChI

InChI=1S/C12H26O3P/c1-5-7-11(3)9-14-16(13)15-10-12(4)8-6-2/h11-12H,5-10H2,1-4H3/q+1

InChIKey

NGEQUSKTIGQINV-UHFFFAOYSA-N

Compound name

bis(2-methylpentoxy)-oxophosphanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 249.16196 Da
Monoisotopic Mass: 4.4
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]+	250.16924	167.0
[M+Na]+	272.15118	171.2
[M-H]-	248.15468	165.6
[M+NH4]+	267.19578	184.7
[M+K]+	288.12512	165.9
[M+H-H2O]+	232.15922	162.0
[M+HCOO]-	294.16016	191.7
[M+CH3COO]-	308.17581	192.7
[M+Na-2H]-	270.13663	166.1
[M]+	249.16141	172.7
[M]-	249.16251	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe