CID 93038

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

Structural Information

Molecular Formula
C17H34O4
SMILES
CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C
InChI
InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3
InChIKey
NALFRYPTRXKZPN-UHFFFAOYSA-N
Compound name
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

49315
Patents

302.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.252976 171.4
[M+Na]+ 325.234918 176.9
[M-H]- 301.238424 174.5
[M+NH4]+ 320.279523 191.3
[M+K]+ 341.208858 177.8
[M+H-H2O]+ 285.242960 168.2
[M+HCOO]- 347.243901 186.8
[M+CH3COO]- 361.259551 205.8
[M+Na-2H]- 323.220366 176.7
[M]+ 302.24515142 176.5
[M]- 302.24624858 176.5
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