CID 4737557

2-pentanamidoacetic acid

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CCCCC(=O)NCC(=O)O

InChI

InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

InChIKey

NYZBWOSRZJKQAI-UHFFFAOYSA-N

Compound name

2-(pentanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 159
Patents: 159.08954 Da
Monoisotopic Mass: 0.5
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]+	160.09682	135.2
[M+Na]+	182.07876	140.8
[M-H]-	158.08226	133.9
[M+NH4]+	177.12336	154.9
[M+K]+	198.05270	140.5
[M+H-H2O]+	142.08680	130.1
[M+HCOO]-	204.08774	157.3
[M+CH3COO]-	218.10339	177.6
[M+Na-2H]-	180.06421	138.8
[M]+	159.08899	135.6
[M]-	159.09009	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe