CID 69950

815-68-9

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC(=O)C(C(=O)C)C(=O)C

InChI

InChI=1S/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3

InChIKey

AUZFRUHVDNDVJI-UHFFFAOYSA-N

Compound name

3-acetylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1741
Patents: 142.06299 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]+	143.070266	127.2
[M+Na]+	165.052208	134.1
[M-H]-	141.055714	127.8
[M+NH4]+	160.096813	148.5
[M+K]+	181.026148	135.0
[M+H-H2O]+	125.060250	122.9
[M+HCOO]-	187.061191	148.1
[M+CH3COO]-	201.076841	176.9
[M+Na-2H]-	163.037656	129.1
[M]+	142.06244142	128.6
[M]-	142.06353858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe