CID 12345

Methylene diacetate

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

CC(=O)OCOC(=O)C

InChI

InChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3

InChIKey

BPGDAMSIGCZZLK-UHFFFAOYSA-N

Compound name

acetyloxymethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 975
Patents: 132.04225 Da
Monoisotopic Mass: 0.1
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]+	133.04953	124.9
[M+Na]+	155.03147	134.2
[M+NH4]+	150.07607	131.4
[M+K]+	171.00541	131.1
[M-H]-	131.03497	122.6
[M+Na-2H]-	153.01692	127.5
[M]+	132.04170	125.1
[M]-	132.04280	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe