CID 97707

33673-62-0

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC1C(CC(=O)O1)C

InChI

InChI=1S/C10H18O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h8-9H,3-7H2,1-2H3

InChIKey

LOQFOBUZYRBURV-UHFFFAOYSA-N

Compound name

4-methyl-5-pentyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 262
Patents: 170.13068 Da
Monoisotopic Mass: 3.0
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]+	171.13796	138.6
[M+Na]+	193.11990	145.6
[M-H]-	169.12340	142.5
[M+NH4]+	188.16450	160.0
[M+K]+	209.09384	145.4
[M+H-H2O]+	153.12794	133.8
[M+HCOO]-	215.12888	160.3
[M+CH3COO]-	229.14453	180.6
[M+Na-2H]-	191.10535	141.8
[M]+	170.13013	140.2
[M]-	170.13123	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe