CID 18407

4-acetylbutyric acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC(=O)CCCC(=O)O

InChI

InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

InChIKey

MGTZCLMLSSAXLD-UHFFFAOYSA-N

Compound name

5-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 6
References: 7842
Patents: 130.06299 Da
Monoisotopic Mass: -0.3
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]+	131.07027	125.9
[M+Na]+	153.05221	132.8
[M-H]-	129.05571	124.9
[M+NH4]+	148.09681	147.1
[M+K]+	169.02615	132.8
[M+H-H2O]+	113.06025	121.6
[M+HCOO]-	175.06119	147.3
[M+CH3COO]-	189.07684	170.3
[M+Na-2H]-	151.03766	130.0
[M]+	130.06244	126.9
[M]-	130.06354	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe