CID 440918

6-oxohexanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

InChIKey

PNPPVRALIYXJBW-UHFFFAOYSA-N

Compound name

6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 3104
Patents: 130.06299 Da
Monoisotopic Mass: -0.1
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	126.5
[M+Na]+	153.05221	135.9
[M+NH4]+	148.09681	133.2
[M+K]+	169.02615	131.4
[M-H]-	129.05571	124.4
[M+Na-2H]-	151.03766	129.1
[M]+	130.06244	126.8
[M]-	130.06354	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe