CID 22413148

2751616-05-2

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CN(CCC(=O)O)C1=CC=C(C=C1)N

InChI

InChI=1S/C10H14N2O2/c1-12(7-6-10(13)14)9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3,(H,13,14)

InChIKey

IYYKWJKVMLLMNR-UHFFFAOYSA-N

Compound name

3-(4-amino-N-methylanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 194.10553 Da
Monoisotopic Mass: 0.9
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]+	195.11281	142.8
[M+Na]+	217.09475	148.6
[M-H]-	193.09825	146.0
[M+NH4]+	212.13935	161.3
[M+K]+	233.06869	147.5
[M+H-H2O]+	177.10279	136.2
[M+HCOO]-	239.10373	167.1
[M+CH3COO]-	253.11938	189.6
[M+Na-2H]-	215.08020	146.7
[M]+	194.10498	141.8
[M]-	194.10608	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe