CID 76962

Tert-amyl hydroperoxide

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CCC(C)(C)OO

InChI

InChI=1S/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3

InChIKey

XRXANEMIFVRKLN-UHFFFAOYSA-N

Compound name

2-hydroperoxy-2-methylbutane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 10500
Patents: 104.08373 Da
Monoisotopic Mass: 1.1
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]+	105.09101	120.8
[M+Na]+	127.07295	128.5
[M-H]-	103.07645	120.2
[M+NH4]+	122.11755	143.6
[M+K]+	143.04689	129.0
[M+H-H2O]+	87.080990	117.4
[M+HCOO]-	149.08193	142.4
[M+CH3COO]-	163.09758	165.7
[M+Na-2H]-	125.05840	128.6
[M]+	104.08318	122.3
[M]-	104.08428	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe