CID 94555

Methyl n-(2,6-dimethylphenyl)-dl-alaninate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC1=C(C(=CC=C1)C)NC(C)C(=O)OC

InChI

InChI=1S/C12H17NO2/c1-8-6-5-7-9(2)11(8)13-10(3)12(14)15-4/h5-7,10,13H,1-4H3

InChIKey

NEOYGRJJOGVQPO-UHFFFAOYSA-N

Compound name

methyl 2-(2,6-dimethylanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 207.12593 Da
Monoisotopic Mass: 3.0
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]+	208.13321	146.9
[M+Na]+	230.11515	153.8
[M-H]-	206.11865	150.8
[M+NH4]+	225.15975	166.0
[M+K]+	246.08909	152.6
[M+H-H2O]+	190.12319	140.8
[M+HCOO]-	252.12413	170.2
[M+CH3COO]-	266.13978	191.8
[M+Na-2H]-	228.10060	149.9
[M]+	207.12538	148.8
[M]-	207.12648	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe