CID 76361

Einecs 221-113-3

Structural Information

Molecular Formula
C18H36O4
SMILES
CC(C)(C)C1CCC(CC1)(OOC(C)(C)C)OOC(C)(C)C
InChI
InChI=1S/C18H36O4/c1-15(2,3)14-10-12-18(13-11-14,21-19-16(4,5)6)22-20-17(7,8)9/h14H,10-13H2,1-9H3
InChIKey
MBQBCEOICFPWKQ-UHFFFAOYSA-N
Compound name
4-tert-butyl-1,1-bis(tert-butylperoxy)cyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

316.26135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.268626 178.1
[M+Na]+ 339.250568 181.8
[M-H]- 315.254074 180.6
[M+NH4]+ 334.295173 195.3
[M+K]+ 355.224508 182.7
[M+H-H2O]+ 299.258610 174.0
[M+HCOO]- 361.259551 191.6
[M+CH3COO]- 375.275201 207.8
[M+Na-2H]- 337.236016 183.1
[M]+ 316.26080142 182.2
[M]- 316.26189858 182.2
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