CID 2434842

36053-83-5

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC1=CC(=CC(=C1)NCCC(=O)O)C

InChI

InChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)12-4-3-11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)

InChIKey

PGAGGEQLCSLYEO-UHFFFAOYSA-N

Compound name

3-(3,5-dimethylanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 193.11028 Da
Monoisotopic Mass: 2.7
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]+	194.117556	142.5
[M+Na]+	216.099498	149.6
[M-H]-	192.103004	145.1
[M+NH4]+	211.144103	161.4
[M+K]+	232.073438	147.2
[M+H-H2O]+	176.107540	136.7
[M+HCOO]-	238.108481	165.6
[M+CH3COO]-	252.124131	186.0
[M+Na-2H]-	214.084946	146.8
[M]+	193.10973142	142.8
[M]-	193.11082858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe