PubChemLite - Tetraoctylphosphonium bis(2-ethylhexyl) phosphate (C48H102O4P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCP(CCCCCCCC)(CCCCCCCC)(CCCCCCCC)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

InChI

InChI=1S/C48H102O4P2/c1-9-17-23-27-31-35-41-54(42-36-32-28-24-18-10-2,43-37-33-29-25-19-11-3,44-38-34-30-26-20-12-4)52-53(49,50-45-47(15-7)39-21-13-5)51-46-48(16-8)40-22-14-6/h47-48H,9-46H2,1-8H3

InChIKey

GMQCLCPLSZOSLI-UHFFFAOYSA-N

Compound name

bis(2-ethylhexyl) (tetraoctyl-lambda5-phosphanyl) phosphate

Related CIDs

2D Structure

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]+	805.73262	305.0
[M+Na]+	827.71456	305.3
[M-H]-	803.71806	285.8
[M+NH4]+	822.75916	309.7
[M+K]+	843.68850	313.0
[M+H-H2O]+	787.72260	288.5
[M+HCOO]-	849.72354	306.1
[M+CH3COO]-	863.73919	309.9
[M+Na-2H]-	825.70001	279.1
[M]+	804.72479	303.1
[M]-	804.72589	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.73262

305.0

[M+Na]+

827.71456

305.3

[M-H]-

803.71806

285.8

[M+NH4]+

822.75916

309.7

[M+K]+

843.68850

313.0

[M+H-H2O]+

787.72260

288.5

[M+HCOO]-

849.72354

306.1

[M+CH3COO]-

863.73919

309.9

[M+Na-2H]-

825.70001

279.1

[M]+

804.72479

303.1

[M]-

804.72589

303.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tetraoctylphosphonium bis(2-ethylhexyl) phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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