CID 103474

Diisooctyl phosphate

Structural Information

Molecular Formula

C₁₆H₃₅O₄P

SMILES

CC(C)CCCCCOP(=O)(O)OCCCCCC(C)C

InChI

InChI=1S/C16H35O4P/c1-15(2)11-7-5-9-13-19-21(17,18)20-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)

InChIKey

SNAMIIGIIUQQSP-UHFFFAOYSA-N

Compound name

bis(6-methylheptyl) hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 731
Patents: 322.2273 Da
Monoisotopic Mass: 5.2
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]+	323.23458	182.6
[M+Na]+	345.21652	187.9
[M+NH4]+	340.26112	186.3
[M+K]+	361.19046	183.9
[M-H]-	321.22002	178.4
[M+Na-2H]-	343.20197	180.8
[M]+	322.22675	181.7
[M]-	322.22785	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe