CID 409312

3-aminopentane-2,4-dione hydrochloride

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C5H9NO2/c1-3(7)5(6)4(2)8/h5H,6H2,1-2H3

InChIKey

ZXZGYOVCGCPMMH-UHFFFAOYSA-N

Compound name

3-aminopentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 115.06333 Da
Monoisotopic Mass: -1.0
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]+	116.07061	123.5
[M+Na]+	138.05255	131.8
[M+NH4]+	133.09715	130.3
[M+K]+	154.02649	129.0
[M-H]-	114.05605	122.0
[M+Na-2H]-	136.03800	125.8
[M]+	115.06278	123.8
[M]-	115.06388	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe