CID 12522489

3334-56-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-11(8-7-10(12)13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)

InChIKey

PCSATANWFCPQGS-UHFFFAOYSA-N

Compound name

3-(N-methylanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 179.09464 Da
Monoisotopic Mass: 1.5
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]+	180.101916	138.7
[M+Na]+	202.083858	144.4
[M-H]-	178.087364	142.1
[M+NH4]+	197.128463	158.1
[M+K]+	218.057798	143.6
[M+H-H2O]+	162.091900	132.3
[M+HCOO]-	224.092841	162.6
[M+CH3COO]-	238.108491	184.0
[M+Na-2H]-	200.069306	144.1
[M]+	179.09409142	139.1
[M]-	179.09518858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe