CID 13876854

10200-23-4

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC1CCC(=O)OC1C(C)C

InChI

InChI=1S/C9H16O2/c1-6(2)9-7(3)4-5-8(10)11-9/h6-7,9H,4-5H2,1-3H3

InChIKey

RORYOGLYWSZODQ-UHFFFAOYSA-N

Compound name

5-methyl-6-propan-2-yloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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]+	157.12232	133.3
[M+Na]+	179.10426	139.6
[M-H]-	155.10776	137.4
[M+NH4]+	174.14886	153.3
[M+K]+	195.07820	140.3
[M+H-H2O]+	139.11230	128.3
[M+HCOO]-	201.11324	152.3
[M+CH3COO]-	215.12889	178.7
[M+Na-2H]-	177.08971	137.1
[M]+	156.11449	131.9
[M]-	156.11559	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe