CID 77078418

5943-61-3

Structural Information

Molecular Formula

C₁₆H₃₆O₆P₂

SMILES

CCOP(=O)(CCCCCCCCP(=O)(OCC)OCC)OCC

InChI

InChI=1S/C16H36O6P2/c1-5-19-23(17,20-6-2)15-13-11-9-10-12-14-16-24(18,21-7-3)22-8-4/h5-16H2,1-4H3

InChIKey

BEWTYNZLBMSWOS-UHFFFAOYSA-N

Compound name

1,8-bis(diethoxyphosphoryl)octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 386.1987 Da
Monoisotopic Mass: 2.7
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]+	387.20598	197.1
[M+Na]+	409.18792	201.5
[M-H]-	385.19142	190.0
[M+NH4]+	404.23252	201.4
[M+K]+	425.16186	194.9
[M+H-H2O]+	369.19596	182.1
[M+HCOO]-	431.19690	217.5
[M+CH3COO]-	445.21255	222.4
[M+Na-2H]-	407.17337	183.4
[M]+	386.19815	196.9
[M]-	386.19925	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe