CID 106625

Isooctyl phosphate

Structural Information

Molecular Formula

C₈H₁₉O₄P

SMILES

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

InChI

InChI=1S/C8H19O4P/c1-8(2)6-4-3-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)

InChIKey

RQINQJTUMGQYOB-UHFFFAOYSA-N

Compound name

6-methylheptyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1706
Patents: 210.1021 Da
Monoisotopic Mass: 1.6
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]+	211.109376	152.7
[M+Na]+	233.091318	158.1
[M-H]-	209.094824	148.7
[M+NH4]+	228.135923	170.7
[M+K]+	249.065258	157.4
[M+H-H2O]+	193.099360	145.9
[M+HCOO]-	255.100301	176.4
[M+CH3COO]-	269.115951	183.2
[M+Na-2H]-	231.076766	153.5
[M]+	210.10155142	156.5
[M]-	210.10264858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe