CID 90081

Propaneperoxoic acid, 2,2-dimethyl-, 1-methyl-1-phenylethyl ester

Structural Information

Molecular Formula
C14H20O3
SMILES
CC(C)(C)C(=O)OOC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C14H20O3/c1-13(2,3)12(15)16-17-14(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKey
MHJFWPOZAIOCQL-UHFFFAOYSA-N
Compound name
2-phenylpropan-2-yl 2,2-dimethylpropaneperoxoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

592
Patents

236.14125 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.148526 154.6
[M+Na]+ 259.130468 160.9
[M-H]- 235.133974 158.2
[M+NH4]+ 254.175073 172.6
[M+K]+ 275.104408 160.3
[M+H-H2O]+ 219.138510 149.2
[M+HCOO]- 281.139451 174.4
[M+CH3COO]- 295.155101 191.9
[M+Na-2H]- 257.115916 160.8
[M]+ 236.14070142 158.4
[M]- 236.14179858 158.4
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