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

4
Patents

250.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 157.9
[M+Na]+ 273.14611 164.7
[M-H]- 249.14961 161.7
[M+NH4]+ 268.19071 175.6
[M+K]+ 289.12005 163.8
[M+H-H2O]+ 233.15415 152.6
[M+HCOO]- 295.15509 177.3
[M+CH3COO]- 309.17074 196.7
[M+Na-2H]- 271.13156 163.0
[M]+ 250.15634 162.5
[M]- 250.15744 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