CID 89655

22313-62-8

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC=CC=C1C(=O)OOC(C)(C)C
InChI
InChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)14-15-12(2,3)4/h5-8H,1-4H3
InChIKey
GBQWKOINWFTDGY-UHFFFAOYSA-N
Compound name
tert-butyl 2-methylbenzenecarboperoxoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

208.10994 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.1
[M+Na]+ 231.09916 158.0
[M+NH4]+ 226.14376 153.6
[M+K]+ 247.07310 152.9
[M-H]- 207.10266 146.9
[M+Na-2H]- 229.08461 152.1
[M]+ 208.10939 148.0
[M]- 208.11049 148.0
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