CID 170303

40454-19-1

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(CCCC(C)(C)OC)C1CO1

InChI

InChI=1S/C11H22O2/c1-9(10-8-13-10)6-5-7-11(2,3)12-4/h9-10H,5-8H2,1-4H3

InChIKey

MHVFOTUBLLMFMY-UHFFFAOYSA-N

Compound name

2-(6-methoxy-6-methylheptan-2-yl)oxirane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 94
Patents: 186.16199 Da
Monoisotopic Mass: 2.3
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]+	187.16927	144.7
[M+Na]+	209.15121	152.1
[M-H]-	185.15471	149.6
[M+NH4]+	204.19581	158.8
[M+K]+	225.12515	152.2
[M+H-H2O]+	169.15925	138.7
[M+HCOO]-	231.16019	164.3
[M+CH3COO]-	245.17584	188.8
[M+Na-2H]-	207.13666	150.4
[M]+	186.16144	151.4
[M]-	186.16254	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe