CID 458095

5-methylcyclohexane-1,3-dione

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CC1CC(=O)CC(=O)C1

InChI

InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3

InChIKey

DMIIMPQQPXUKOO-UHFFFAOYSA-N

Compound name

5-methylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 759
Patents: 126.06808 Da
Monoisotopic Mass: 0.4
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]+	127.075356	122.2
[M+Na]+	149.057298	129.8
[M-H]-	125.060804	125.9
[M+NH4]+	144.101903	144.6
[M+K]+	165.031238	129.0
[M+H-H2O]+	109.065340	117.6
[M+HCOO]-	171.066281	143.9
[M+CH3COO]-	185.081931	170.9
[M+Na-2H]-	147.042746	127.4
[M]+	126.06753142	119.4
[M]-	126.06862858	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe