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
2
Annotation Hits

1
References

1253
Patents

132.04225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 123.1
[M+Na]+ 155.03147 131.1
[M-H]- 131.03497 123.9
[M+NH4]+ 150.07607 145.2
[M+K]+ 171.00541 132.8
[M+H-H2O]+ 115.03951 118.8
[M+HCOO]- 177.04045 146.8
[M+CH3COO]- 191.05610 170.6
[M+Na-2H]- 153.01692 128.5
[M]+ 132.04170 127.1
[M]- 132.04280 127.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe