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: 79
Patents: 208.10994 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.11722	145.5
[M+Na]+	231.09916	153.1
[M-H]-	207.10266	149.4
[M+NH4]+	226.14376	164.8
[M+K]+	247.07310	152.5
[M+H-H2O]+	191.10720	140.0
[M+HCOO]-	253.10814	167.5
[M+CH3COO]-	267.12379	186.5
[M+Na-2H]-	229.08461	151.1
[M]+	208.10939	149.3
[M]-	208.11049	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe