CID 12345

Methyl 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

4
Annotation Hits: 1
References: 1380
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]+	133.049526	123.1
[M+Na]+	155.031468	131.1
[M-H]-	131.034974	123.9
[M+NH4]+	150.076073	145.2
[M+K]+	171.005408	132.8
[M+H-H2O]+	115.039510	118.8
[M+HCOO]-	177.040451	146.8
[M+CH3COO]-	191.056101	170.6
[M+Na-2H]-	153.016916	128.5
[M]+	132.04170142	127.1
[M]-	132.04279858	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe