CID 10608036

7774-47-2

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCC1(CCC(=O)O1)CCCC

InChI

InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3

InChIKey

KZEKELDMLDBVFV-UHFFFAOYSA-N

Compound name

5,5-dibutyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 99
Patents: 198.16199 Da
Monoisotopic Mass: 3.7
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]+	199.169266	146.7
[M+Na]+	221.151208	152.9
[M-H]-	197.154714	150.2
[M+NH4]+	216.195813	168.7
[M+K]+	237.125148	152.3
[M+H-H2O]+	181.159250	142.2
[M+HCOO]-	243.160191	167.8
[M+CH3COO]-	257.175841	185.0
[M+Na-2H]-	219.136656	150.8
[M]+	198.16144142	149.0
[M]-	198.16253858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe