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

8
Annotation Hits: 1512
References: 100714
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	116.4
[M+Na]+	125.02091	124.2
[M-H]-	101.02441	115.9
[M+NH4]+	120.06551	138.8
[M+K]+	140.99485	124.7
[M+H-H2O]+	85.028950	112.6
[M+HCOO]-	147.02989	138.5
[M+CH3COO]-	161.04554	164.2
[M+Na-2H]-	123.00636	121.7
[M]+	102.03114	116.7
[M]-	102.03224	116.7

Literature stripe

literature stripe

Patent stripe

patents stripe