CID 541580

3-(n-methylacetamido)propanoic acid

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CC(=O)N(C)CCC(=O)O

InChI

InChI=1S/C6H11NO3/c1-5(8)7(2)4-3-6(9)10/h3-4H2,1-2H3,(H,9,10)

InChIKey

CUAUMKXJKVIJHG-UHFFFAOYSA-N

Compound name

3-[acetyl(methyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 145.0739 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]+	146.081176	129.9
[M+Na]+	168.063118	136.2
[M-H]-	144.066624	130.5
[M+NH4]+	163.107723	150.9
[M+K]+	184.037058	137.6
[M+H-H2O]+	128.071160	125.0
[M+HCOO]-	190.072101	152.9
[M+CH3COO]-	204.087751	178.0
[M+Na-2H]-	166.048566	133.5
[M]+	145.07335142	131.3
[M]-	145.07444858	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe