CID 95555

2-(acetylamino)octanoic acid

Structural Information

Molecular Formula

C₁₀H₁₉NO₃

SMILES

CCCCCCC(C(=O)O)NC(=O)C

InChI

InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)

InChIKey

JJGNMSOJTSABGA-UHFFFAOYSA-N

Compound name

2-acetamidooctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 201.13649 Da
Monoisotopic Mass: 1.5
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]+	202.143766	149.4
[M+Na]+	224.125708	153.6
[M-H]-	200.129214	147.7
[M+NH4]+	219.170313	167.4
[M+K]+	240.099648	153.0
[M+H-H2O]+	184.133750	143.8
[M+HCOO]-	246.134691	169.5
[M+CH3COO]-	260.150341	187.5
[M+Na-2H]-	222.111156	150.2
[M]+	201.13594142	150.3
[M]-	201.13703858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe