CID 120090

Diphosphoric acid, dibutyl ester

Structural Information

Molecular Formula

C₈H₂₀O₇P₂

SMILES

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

InChI

InChI=1S/C8H20O7P2/c1-3-5-7-13-16(9,10)15-17(11,12)14-8-6-4-2/h3-8H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

IIVCGGJCVPWXHR-UHFFFAOYSA-N

Compound name

[butoxy(hydroxy)phosphoryl] butyl hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 167
Patents: 290.06842 Da
Monoisotopic Mass: 0.4
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]+	291.075696	169.1
[M+Na]+	313.057638	174.3
[M-H]-	289.061144	163.9
[M+NH4]+	308.102243	167.8
[M+K]+	329.031578	174.7
[M+H-H2O]+	273.065680	159.8
[M+HCOO]-	335.066621	187.2
[M+CH3COO]-	349.082271	195.7
[M+Na-2H]-	311.043086	170.9
[M]+	290.06787142	178.0
[M]-	290.06896858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe