CID 440086

6-acetamido-3-oxohexanoate

Structural Information

Molecular Formula

C₈H₁₃NO₄

SMILES

CC(=O)NCCCC(=O)CC(=O)O

InChI

InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)

InChIKey

GICCYAKQXAHHKY-UHFFFAOYSA-N

Compound name

6-acetamido-3-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 187.08446 Da
Monoisotopic Mass: -0.8
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]+	188.09174	141.9
[M+Na]+	210.07368	148.3
[M+NH4]+	205.11828	146.5
[M+K]+	226.04762	145.9
[M-H]-	186.07718	138.5
[M+Na-2H]-	208.05913	142.1
[M]+	187.08391	141.1
[M]-	187.08501	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe