CID 81524

Alpha,alpha-dimethylbenzyl perbenzoate

Structural Information

Molecular Formula
C16H16O3
SMILES
CC(C)(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O3/c1-16(2,14-11-7-4-8-12-14)19-18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKey
IXDKAJLKGJBFHD-UHFFFAOYSA-N
Compound name
2-phenylpropan-2-yl benzenecarboperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

256.10995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 158.3
[M+Na]+ 279.099168 164.4
[M-H]- 255.102674 164.8
[M+NH4]+ 274.143773 174.7
[M+K]+ 295.073108 162.2
[M+H-H2O]+ 239.107210 150.9
[M+HCOO]- 301.108151 180.3
[M+CH3COO]- 315.123801 193.8
[M+Na-2H]- 277.084616 164.9
[M]+ 256.10940142 160.5
[M]- 256.11049858 160.5
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