CID 16770239

1172895-93-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC1=CC(=CC=C1)CNCCC(=O)O

InChI

InChI=1S/C11H15NO2/c1-9-3-2-4-10(7-9)8-12-6-5-11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14)

InChIKey

XTYMBGGZVDQZPW-UHFFFAOYSA-N

Compound name

3-[(3-methylphenyl)methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 193.11028 Da
Monoisotopic Mass: -1.1
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]+	194.11756	142.9
[M+Na]+	216.09950	149.1
[M-H]-	192.10300	145.1
[M+NH4]+	211.14410	161.5
[M+K]+	232.07344	146.6
[M+H-H2O]+	176.10754	136.8
[M+HCOO]-	238.10848	166.0
[M+CH3COO]-	252.12413	184.8
[M+Na-2H]-	214.08495	147.9
[M]+	193.10973	142.8
[M]-	193.11083	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe