CID 8040

Acetyl peroxide

Structural Information

Molecular Formula
C4H6O4
SMILES
CC(=O)OOC(=O)C
InChI
InChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3
InChIKey
ZQMIGQNCOMNODD-UHFFFAOYSA-N
Compound name
acetyl ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

56911
Patents

118.02661 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.033886 118.6
[M+Na]+ 141.015828 127.0
[M-H]- 117.019334 119.6
[M+NH4]+ 136.060433 141.2
[M+K]+ 156.989768 129.0
[M+H-H2O]+ 101.023870 114.4
[M+HCOO]- 163.024811 142.5
[M+CH3COO]- 177.040461 166.9
[M+Na-2H]- 139.001276 124.4
[M]+ 118.02606142 122.1
[M]- 118.02715858 122.1
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