CID 6410

Tert-butyl hydroperoxide

Structural Information

Molecular Formula

C₄H₁₀O₂

SMILES

CC(C)(C)OO

InChI

InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3

InChIKey

CIHOLLKRGTVIJN-UHFFFAOYSA-N

Compound name

2-hydroperoxy-2-methylpropane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 3168
References: 35794
Patents: 90.06808 Da
Monoisotopic Mass: 0.6
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]+	91.075356	116.3
[M+Na]+	113.05730	124.5
[M-H]-	89.060804	115.9
[M+NH4]+	108.10190	139.7
[M+K]+	129.03124	125.3
[M+H-H2O]+	73.065340	113.2
[M+HCOO]-	135.06628	138.2
[M+CH3COO]-	149.08193	162.0
[M+Na-2H]-	111.04275	124.6
[M]+	90.067531	117.3
[M]-	90.068629	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe