CID 66924

1,3-diacetin

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

CC(=O)OCC(COC(=O)C)O

InChI

InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3

InChIKey

MPPODKLDCLFLKT-UHFFFAOYSA-N

Compound name

(3-acetyloxy-2-hydroxypropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 402
Patents: 176.06847 Da
Monoisotopic Mass: -0.6
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]+	177.07575	137.0
[M+Na]+	199.05769	144.5
[M+NH4]+	194.10229	142.0
[M+K]+	215.03163	142.6
[M-H]-	175.06119	133.2
[M+Na-2H]-	197.04314	137.6
[M]+	176.06792	136.4
[M]-	176.06902	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe