CID 3020892

85665-83-4

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)CCCC(C)C1CCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h9-11H,4-8H2,1-3H3

InChIKey

QHIZATOHFPWJAM-UHFFFAOYSA-N

Compound name

5-(6-methylheptan-2-yl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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	149.9
[M+Na]+	221.151208	154.6
[M-H]-	197.154714	153.2
[M+NH4]+	216.195813	169.7
[M+K]+	237.125148	154.8
[M+H-H2O]+	181.159250	144.6
[M+HCOO]-	243.160191	168.9
[M+CH3COO]-	257.175841	187.2
[M+Na-2H]-	219.136656	150.1
[M]+	198.16144142	150.6
[M]-	198.16253858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe