CID 73556671

Ethanone, 1-[[1-[(1,1-dimethylethyl)dioxy]-1-methylethyl]phenyl]-

Structural Information

Molecular Formula
C15H22O3
SMILES
CC(=O)C1=CC(=CC=C1)C(C)(C)OOC(C)(C)C
InChI
InChI=1S/C15H22O3/c1-11(16)12-8-7-9-13(10-12)15(5,6)18-17-14(2,3)4/h7-10H,1-6H3
InChIKey
PLIABLDEXXVXDH-UHFFFAOYSA-N
Compound name
1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

250.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 157.9
[M+Na]+ 273.146108 164.7
[M-H]- 249.149614 161.7
[M+NH4]+ 268.190713 175.6
[M+K]+ 289.120048 163.8
[M+H-H2O]+ 233.154150 152.6
[M+HCOO]- 295.155091 177.3
[M+CH3COO]- 309.170741 196.7
[M+Na-2H]- 271.131556 163.0
[M]+ 250.15634142 162.5
[M]- 250.15743858 162.5
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