CID 306106

2-acetamidopentanoic acid

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CCCC(C(=O)O)NC(=O)C

InChI

InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

BSYFPUSAWVWWDG-UHFFFAOYSA-N

Compound name

2-acetamidopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 142
Patents: 159.08954 Da
Monoisotopic Mass: 0.2
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]+	160.096816	135.5
[M+Na]+	182.078758	140.9
[M-H]-	158.082264	134.4
[M+NH4]+	177.123363	155.2
[M+K]+	198.052698	141.1
[M+H-H2O]+	142.086800	130.5
[M+HCOO]-	204.087741	156.6
[M+CH3COO]-	218.103391	178.5
[M+Na-2H]-	180.064206	137.9
[M]+	159.08899142	135.3
[M]-	159.09008858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe