CID 6521

Cyclohexanone peroxide

Structural Information

Molecular Formula
C12H22O5
SMILES
C1CCC(CC1)(O)OOC2(CCCCC2)OO
InChI
InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2
InChIKey
UICXTANXZJJIBC-UHFFFAOYSA-N
Compound name
1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

37050
Patents

246.14673 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.154006 158.0
[M+Na]+ 269.135948 160.1
[M-H]- 245.139454 160.3
[M+NH4]+ 264.180553 176.7
[M+K]+ 285.109888 159.5
[M+H-H2O]+ 229.143990 152.2
[M+HCOO]- 291.144931 172.3
[M+CH3COO]- 305.160581 182.9
[M+Na-2H]- 267.121396 162.7
[M]+ 246.14618142 152.2
[M]- 246.14727858 152.2
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