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]+ 313.21620 177.3
[M+Na]+ 335.19814 182.3
[M-H]- 311.20164 183.5
[M+NH4]+ 330.24274 191.9
[M+K]+ 351.17208 179.5
[M+H-H2O]+ 295.20618 169.8
[M+HCOO]- 357.20712 195.6
[M+CH3COO]- 371.22277 209.9
[M+Na-2H]- 333.18359 181.4
[M]+ 312.20837 180.5
[M]- 312.20947 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