CID 66924

1,2,3-propanetriol, 1,3-diacetate

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

2
Annotation Hits: 2
References: 436
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]+	177.075746	136.1
[M+Na]+	199.057688	142.5
[M-H]-	175.061194	135.1
[M+NH4]+	194.102293	155.5
[M+K]+	215.031628	143.7
[M+H-H2O]+	159.065730	131.3
[M+HCOO]-	221.066671	156.8
[M+CH3COO]-	235.082321	177.0
[M+Na-2H]-	197.043136	138.6
[M]+	176.06792142	139.7
[M]-	176.06901858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe