CID 3085518

1-methyl-1-phenylethyl 1-methyl-1-((1-methylethyl)phenyl)ethyl peroxide

Structural Information

Molecular Formula
C21H28O2
SMILES
CC(C)C1=CC=C(C=C1)C(C)(C)OOC(C)(C)C2=CC=CC=C2
InChI
InChI=1S/C21H28O2/c1-16(2)17-12-14-19(15-13-17)21(5,6)23-22-20(3,4)18-10-8-7-9-11-18/h7-16H,1-6H3
InChIKey
XEFAUYWDKZORII-UHFFFAOYSA-N
Compound name
1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

312.20892 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.216196 177.3
[M+Na]+ 335.198138 182.3
[M-H]- 311.201644 183.5
[M+NH4]+ 330.242743 191.9
[M+K]+ 351.172078 179.5
[M+H-H2O]+ 295.206180 169.8
[M+HCOO]- 357.207121 195.6
[M+CH3COO]- 371.222771 209.9
[M+Na-2H]- 333.183586 181.4
[M]+ 312.20837142 180.5
[M]- 312.20946858 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe