CID 567124

2865-82-9

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC1(CCC(=O)O1)C

InChI

InChI=1S/C7H12O2/c1-3-7(2)5-4-6(8)9-7/h3-5H2,1-2H3

InChIKey

MJFDQFVZHVJKFU-UHFFFAOYSA-N

Compound name

5-ethyl-5-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 128.08372 Da
Monoisotopic Mass: 1.3
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]+	129.090996	123.4
[M+Na]+	151.072938	131.6
[M-H]-	127.076444	127.8
[M+NH4]+	146.117543	148.1
[M+K]+	167.046878	132.4
[M+H-H2O]+	111.080980	119.9
[M+HCOO]-	173.081921	146.1
[M+CH3COO]-	187.097571	169.9
[M+Na-2H]-	149.058386	130.2
[M]+	128.08317142	123.8
[M]-	128.08426858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe