CID 3672772

2-butanone peroxide

Structural Information

Molecular Formula
C8H18O6
SMILES
CCC(C)(OO)OOC(C)(CC)OO
InChI
InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3
InChIKey
WFUGQJXVXHBTEM-UHFFFAOYSA-N
Compound name
2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

42
References

81052
Patents

210.11034 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.117616 145.5
[M+Na]+ 233.099558 151.5
[M-H]- 209.103064 143.0
[M+NH4]+ 228.144163 163.1
[M+K]+ 249.073498 152.8
[M+H-H2O]+ 193.107600 141.4
[M+HCOO]- 255.108541 163.9
[M+CH3COO]- 269.124191 181.0
[M+Na-2H]- 231.085006 152.6
[M]+ 210.10979142 151.5
[M]- 210.11088858 151.5
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