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: 63
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]+	180.10192	138.7
[M+Na]+	202.08386	144.4
[M-H]-	178.08736	142.1
[M+NH4]+	197.12846	158.1
[M+K]+	218.05780	143.6
[M+H-H2O]+	162.09190	132.3
[M+HCOO]-	224.09284	162.6
[M+CH3COO]-	238.10849	184.0
[M+Na-2H]-	200.06931	144.1
[M]+	179.09409	139.1
[M]-	179.09519	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe