CID 96

Acetoacetic acid

Structural Information

Molecular Formula

C₄H₆O₃

SMILES

CC(=O)CC(=O)O

InChI

InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

InChIKey

WDJHALXBUFZDSR-UHFFFAOYSA-N

Compound name

3-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1511
References: 81620
Patents: 102.03169 Da
Monoisotopic Mass: -0.4
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]+	103.03897	118.0
[M+Na]+	125.02091	127.4
[M+NH4]+	120.06551	124.8
[M+K]+	140.99485	124.2
[M-H]-	101.02441	115.7
[M+Na-2H]-	123.00636	120.6
[M]+	102.03114	118.2
[M]-	102.03224	118.2

Literature stripe

literature stripe

Patent stripe

patents stripe