CID 20594

4505-54-8

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

CC1C(=O)CC(=O)C1=O

InChI

InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3

InChIKey

FUWXZDKUAHOVLL-UHFFFAOYSA-N

Compound name

3-methylcyclopentane-1,2,4-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 126.03169 Da
Monoisotopic Mass: 0.0
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]+	127.03897	118.7
[M+Na]+	149.02091	128.8
[M-H]-	125.02441	123.2
[M+NH4]+	144.06551	143.2
[M+K]+	164.99485	128.0
[M+H-H2O]+	109.02895	114.9
[M+HCOO]-	171.02989	143.3
[M+CH3COO]-	185.04554	169.9
[M+Na-2H]-	147.00636	122.6
[M]+	126.03114	118.7
[M]-	126.03224	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe