CID 18730697

Methylaminolevulinic acid

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

CC(=O)CC(C(=O)O)NC

InChI

InChI=1S/C6H11NO3/c1-4(8)3-5(7-2)6(9)10/h5,7H,3H2,1-2H3,(H,9,10)

InChIKey

PVFFUHAAOKXVTK-UHFFFAOYSA-N

Compound name

2-(methylamino)-4-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1484
Patents: 145.0739 Da
Monoisotopic Mass: -3.2
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]+	146.081176	130.6
[M+Na]+	168.063118	136.4
[M-H]-	144.066624	129.6
[M+NH4]+	163.107723	150.7
[M+K]+	184.037058	136.8
[M+H-H2O]+	128.071160	125.8
[M+HCOO]-	190.072101	152.0
[M+CH3COO]-	204.087751	176.1
[M+Na-2H]-	166.048566	133.5
[M]+	145.07335142	130.1
[M]-	145.07444858	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe