CID 100999

59278-00-1

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

CC(=O)OCCOCOC(=O)C

InChI

InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3

InChIKey

XFEQOLXBMLXKDE-UHFFFAOYSA-N

Compound name

2-(acetyloxymethoxy)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 133
Patents: 176.06847 Da
Monoisotopic Mass: 0.0
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]+	177.07575	135.2
[M+Na]+	199.05769	142.1
[M-H]-	175.06119	135.5
[M+NH4]+	194.10229	155.3
[M+K]+	215.03163	143.8
[M+H-H2O]+	159.06573	130.1
[M+HCOO]-	221.06667	158.3
[M+CH3COO]-	235.08232	178.7
[M+Na-2H]-	197.04314	139.4
[M]+	176.06792	141.3
[M]-	176.06902	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe