CID 94555

52888-49-0

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: 150
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	147.4
[M+Na]+	230.11515	158.7
[M+NH4]+	225.15975	155.0
[M+K]+	246.08909	153.3
[M-H]-	206.11865	149.4
[M+Na-2H]-	228.10060	152.9
[M]+	207.12538	149.4
[M]-	207.12648	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe