CID 15825502

3-ethyl-5-methyl-1,2-cyclopentanedione

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCC1CC(C(=O)C1=O)C

InChI

InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h5-6H,3-4H2,1-2H3

InChIKey

CMIUAOYKUMNWLW-UHFFFAOYSA-N

Compound name

3-ethyl-5-methylcyclopentane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 18
Patents: 140.08372 Da
Monoisotopic Mass: 1.1
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]+	141.090996	126.7
[M+Na]+	163.072938	135.7
[M-H]-	139.076444	130.8
[M+NH4]+	158.117543	150.8
[M+K]+	179.046878	134.6
[M+H-H2O]+	123.080980	122.6
[M+HCOO]-	185.081921	150.2
[M+CH3COO]-	199.097571	174.8
[M+Na-2H]-	161.058386	129.4
[M]+	140.08317142	126.7
[M]-	140.08426858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe