CID 61019

Tert-butyl peroxyacetate

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(=O)OOC(C)(C)C
InChI
InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
InChIKey
SWAXTRYEYUTSAP-UHFFFAOYSA-N
Compound name
tert-butyl ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

45097
Patents

132.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 126.0
[M+Na]+ 155.06786 133.9
[M-H]- 131.07136 126.8
[M+NH4]+ 150.11246 148.4
[M+K]+ 171.04180 135.5
[M+H-H2O]+ 115.07590 122.2
[M+HCOO]- 177.07684 148.3
[M+CH3COO]- 191.09249 172.0
[M+Na-2H]- 153.05331 132.7
[M]+ 132.07809 129.8
[M]- 132.07919 129.8
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