CID 114071

63704-59-6

Structural Information

Molecular Formula

C₁₂H₂₈O₇P₂

SMILES

CCCCOP(=O)(O)OP(=O)(OCCCC)OCCCC

InChI

InChI=1S/C12H28O7P2/c1-4-7-10-16-20(13,14)19-21(15,17-11-8-5-2)18-12-9-6-3/h4-12H2,1-3H3,(H,13,14)

InChIKey

XUNZLIYWAUBXFK-UHFFFAOYSA-N

Compound name

[butoxy(hydroxy)phosphoryl] dibutyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 346.131 Da
Monoisotopic Mass: 2.2
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]+	347.13828	183.9
[M+Na]+	369.12022	187.6
[M-H]-	345.12372	178.6
[M+NH4]+	364.16482	186.9
[M+K]+	385.09416	179.2
[M+H-H2O]+	329.12826	176.7
[M+HCOO]-	391.12920	204.2
[M+CH3COO]-	405.14485	210.1
[M+Na-2H]-	367.10567	171.0
[M]+	346.13045	183.0
[M]-	346.13155	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe