CID 15881002

Hexanoic acid, 6-(acetylamino)-, ethyl ester

Structural Information

Molecular Formula

C₁₀H₁₉NO₃

SMILES

CCOC(=O)CCCCCNC(=O)C

InChI

InChI=1S/C10H19NO3/c1-3-14-10(13)7-5-4-6-8-11-9(2)12/h3-8H2,1-2H3,(H,11,12)

InChIKey

ODXLOYQHKJWSFW-UHFFFAOYSA-N

Compound name

ethyl 6-acetamidohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 201.13649 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]+	202.143766	148.6
[M+Na]+	224.125708	153.5
[M-H]-	200.129214	148.3
[M+NH4]+	219.170313	167.5
[M+K]+	240.099648	153.3
[M+H-H2O]+	184.133750	142.8
[M+HCOO]-	246.134691	171.2
[M+CH3COO]-	260.150341	188.6
[M+Na-2H]-	222.111156	151.2
[M]+	201.13594142	152.0
[M]-	201.13703858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe