CID 11159684

24836-98-4

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CCC(=O)CC1C(=O)CCCC1=O

InChI

InChI=1S/C10H14O3/c1-2-7(11)6-8-9(12)4-3-5-10(8)13/h8H,2-6H2,1H3

InChIKey

MUCJWQDVQFONMN-UHFFFAOYSA-N

Compound name

2-(2-oxobutyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 182.0943 Da
Monoisotopic Mass: 0.1
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]+	183.101576	137.5
[M+Na]+	205.083518	143.8
[M-H]-	181.087024	140.7
[M+NH4]+	200.128123	157.5
[M+K]+	221.057458	142.6
[M+H-H2O]+	165.091560	132.3
[M+HCOO]-	227.092501	157.7
[M+CH3COO]-	241.108151	182.1
[M+Na-2H]-	203.068966	139.9
[M]+	182.09375142	135.9
[M]-	182.09484858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe