CID 13879131

Schembl4583153

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CC(CC(=O)OO)CC(C)(C)C

InChI

InChI=1S/C9H18O3/c1-7(5-8(10)12-11)6-9(2,3)4/h7,11H,5-6H2,1-4H3

InChIKey

CUIHAEVKPQKKHE-UHFFFAOYSA-N

Compound name

3,5,5-trimethylhexaneperoxoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 158
Patents: 174.1256 Da
Monoisotopic Mass: 2.6
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]+	175.13288	140.8
[M+Na]+	197.11482	146.8
[M-H]-	173.11832	139.7
[M+NH4]+	192.15942	160.7
[M+K]+	213.08876	147.1
[M+H-H2O]+	157.12286	136.8
[M+HCOO]-	219.12380	159.6
[M+CH3COO]-	233.13945	179.2
[M+Na-2H]-	195.10027	144.1
[M]+	174.12505	143.1
[M]-	174.12615	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe