CID 18637487

Cyclohepta-1,3,5-trione

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

C1CC(=O)CC(=O)CC1=O

InChI

InChI=1S/C7H8O3/c8-5-1-2-6(9)4-7(10)3-5/h1-4H2

InChIKey

YKQFTYSRQFALRH-UHFFFAOYSA-N

Compound name

cycloheptane-1,3,5-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 128
References: 2311
Patents: 140.04735 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]+	141.05463	124.1
[M+Na]+	163.03657	133.1
[M+NH4]+	158.08117	131.1
[M+K]+	179.01051	129.9
[M-H]-	139.04007	124.5
[M+Na-2H]-	161.02202	128.6
[M]+	140.04680	125.2
[M]-	140.04790	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe