CID 110667

5561-08-0

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CC(=O)OC1CCC(C)C

InChI

InChI=1S/C10H18O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChIKey

IENYEYYNDKAHNV-UHFFFAOYSA-N

Compound name

4-methyl-5-(3-methylbutyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 170.13068 Da
Monoisotopic Mass: 2.7
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]+	171.137956	139.0
[M+Na]+	193.119898	145.8
[M-H]-	169.123404	143.0
[M+NH4]+	188.164503	160.3
[M+K]+	209.093838	146.0
[M+H-H2O]+	153.127940	134.4
[M+HCOO]-	215.128881	159.7
[M+CH3COO]-	229.144531	181.4
[M+Na-2H]-	191.105346	141.0
[M]+	170.13013142	140.0
[M]-	170.13122858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe