CID 13005

2-methyl-1,3-cyclopentanedione

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC1C(=O)CCC1=O

InChI

InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3

InChIKey

HXZILEQYFQYQCE-UHFFFAOYSA-N

Compound name

2-methylcyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1312
Patents: 112.05243 Da
Monoisotopic Mass: 0.2
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]+	113.059706	118.5
[M+Na]+	135.041648	127.4
[M-H]-	111.045154	122.5
[M+NH4]+	130.086253	143.3
[M+K]+	151.015588	126.8
[M+H-H2O]+	95.049690	114.4
[M+HCOO]-	157.050631	142.6
[M+CH3COO]-	171.066281	167.6
[M+Na-2H]-	133.027096	122.9
[M]+	112.05188142	117.3
[M]-	112.05297858	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe