CID 33510

Monoacetin

Structural Information

Molecular Formula

C₅H₁₀O₄

SMILES

CC(=O)OCC(CO)O

InChI

InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3

InChIKey

KMZHZAAOEWVPSE-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 22
References: 33373
Patents: 134.0579 Da
Monoisotopic Mass: -1.0
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]+	135.065176	126.6
[M+Na]+	157.047118	133.2
[M-H]-	133.050624	124.4
[M+NH4]+	152.091723	147.0
[M+K]+	173.021058	133.6
[M+H-H2O]+	117.055160	122.4
[M+HCOO]-	179.056101	146.9
[M+CH3COO]-	193.071751	167.0
[M+Na-2H]-	155.032566	130.6
[M]+	134.05735142	127.4
[M]-	134.05844858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe