CID 7704

Gamma-octalactone

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCCC1CCC(=O)O1

InChI

InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3

InChIKey

IPBFYZQJXZJBFQ-UHFFFAOYSA-N

Compound name

5-butyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 12
References: 9601
Patents: 142.09938 Da
Monoisotopic Mass: 1.6
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]+	143.10666	129.9
[M+Na]+	165.08860	136.9
[M-H]-	141.09210	133.8
[M+NH4]+	160.13320	152.1
[M+K]+	181.06254	137.2
[M+H-H2O]+	125.09664	125.2
[M+HCOO]-	187.09758	152.3
[M+CH3COO]-	201.11323	173.4
[M+Na-2H]-	163.07405	134.8
[M]+	142.09883	130.4
[M]-	142.09993	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe