CID 78107

4396-06-9

Structural Information

Molecular Formula

C₁₃H₂₉O₄P

SMILES

CCCCCCCCOP(=O)(O)OCCC(C)C

InChI

InChI=1S/C13H29O4P/c1-4-5-6-7-8-9-11-16-18(14,15)17-12-10-13(2)3/h13H,4-12H2,1-3H3,(H,14,15)

InChIKey

VKAOXRFKUSQLKG-UHFFFAOYSA-N

Compound name

3-methylbutyl octyl hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 280.18036 Da
Monoisotopic Mass: 4.1
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]+	281.18764	175.3
[M+Na]+	303.16958	179.1
[M-H]-	279.17308	171.8
[M+NH4]+	298.21418	191.3
[M+K]+	319.14352	178.1
[M+H-H2O]+	263.17762	167.4
[M+HCOO]-	325.17856	199.0
[M+CH3COO]-	339.19421	200.9
[M+Na-2H]-	301.15503	174.1
[M]+	280.17981	183.0
[M]-	280.18091	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe