CID 3086330

Allyl pentaerythritol

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

C=CCOCC(CO)(CO)CO

InChI

InChI=1S/C8H16O4/c1-2-3-12-7-8(4-9,5-10)6-11/h2,9-11H,1,3-7H2

InChIKey

RFIMISVNSAUMBU-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-2-(prop-2-enoxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10823
Patents: 176.10486 Da
Monoisotopic Mass: -1.2
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]+	177.112136	140.4
[M+Na]+	199.094078	146.0
[M-H]-	175.097584	136.2
[M+NH4]+	194.138683	158.5
[M+K]+	215.068018	144.2
[M+H-H2O]+	159.102120	136.2
[M+HCOO]-	221.103061	158.5
[M+CH3COO]-	235.118711	172.8
[M+Na-2H]-	197.079526	145.6
[M]+	176.10431142	141.3
[M]-	176.10540858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe