CID 73761

3-ethyl-2,4-pentanedione

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(C(=O)C)C(=O)C

InChI

InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3

InChIKey

GUARKOVVHJSMRW-UHFFFAOYSA-N

Compound name

3-ethylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2153
Patents: 128.08372 Da
Monoisotopic Mass: 0.7
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]+	129.09100	127.8
[M+Na]+	151.07294	137.3
[M+NH4]+	146.11754	135.0
[M+K]+	167.04688	133.5
[M-H]-	127.07644	126.3
[M+Na-2H]-	149.05839	130.5
[M]+	128.08317	128.4
[M]-	128.08427	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe