CID 29998

Diethyl pentyl phosphate

Structural Information

Molecular Formula

C₉H₂₁O₄P

SMILES

CCCCCOP(=O)(OCC)OCC

InChI

InChI=1S/C9H21O4P/c1-4-7-8-9-13-14(10,11-5-2)12-6-3/h4-9H2,1-3H3

InChIKey

ITJPTURSPJESQC-UHFFFAOYSA-N

Compound name

diethyl pentyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 224.11775 Da
Monoisotopic Mass: 2.0
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]+	225.12503	155.1
[M+Na]+	247.10697	161.2
[M-H]-	223.11047	153.7
[M+NH4]+	242.15157	174.2
[M+K]+	263.08091	161.7
[M+H-H2O]+	207.11501	147.7
[M+HCOO]-	269.11595	182.6
[M+CH3COO]-	283.13160	190.7
[M+Na-2H]-	245.09242	157.9
[M]+	224.11720	163.9
[M]-	224.11830	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe