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

2
Annotation Hits: 2
References: 2254
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]+	129.090996	126.4
[M+Na]+	151.072938	133.2
[M-H]-	127.076444	126.9
[M+NH4]+	146.117543	148.5
[M+K]+	167.046878	133.9
[M+H-H2O]+	111.080980	122.2
[M+HCOO]-	173.081921	147.9
[M+CH3COO]-	187.097571	174.9
[M+Na-2H]-	149.058386	129.4
[M]+	128.08317142	127.7
[M]-	128.08426858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe