CID 2734798

5-ethylcyclohexane-1,3-dione hydrate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCC1CC(=O)CC(=O)C1

InChI

InChI=1S/C8H12O2/c1-2-6-3-7(9)5-8(10)4-6/h6H,2-5H2,1H3

InChIKey

VPRYSOJVBSTQKE-UHFFFAOYSA-N

Compound name

5-ethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 140.08372 Da
Monoisotopic Mass: 1.0
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]+	141.09100	126.8
[M+Na]+	163.07294	134.0
[M-H]-	139.07644	130.4
[M+NH4]+	158.11754	148.7
[M+K]+	179.04688	133.0
[M+H-H2O]+	123.08098	122.1
[M+HCOO]-	185.08192	148.3
[M+CH3COO]-	199.09757	173.9
[M+Na-2H]-	161.05839	131.5
[M]+	140.08317	124.4
[M]-	140.08427	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.