CID 116894

70833-39-5

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCC(C)(C)OOC(=O)C1=CC=CC=C1C

InChI

InChI=1S/C13H18O3/c1-5-13(3,4)16-15-12(14)11-9-7-6-8-10(11)2/h6-9H,5H2,1-4H3

InChIKey

NCZFBVMGEJVRDI-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 2-methylbenzenecarboperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 222.1256 Da
Monoisotopic Mass: 4.3
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]+	223.13288	150.0
[M+Na]+	245.11482	157.2
[M-H]-	221.11832	153.8
[M+NH4]+	240.15942	168.7
[M+K]+	261.08876	156.3
[M+H-H2O]+	205.12286	144.3
[M+HCOO]-	267.12380	171.7
[M+CH3COO]-	281.13945	190.2
[M+Na-2H]-	243.10027	155.1
[M]+	222.12505	154.3
[M]-	222.12615	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe