CID 47844

66171-56-0

Structural Information

Molecular Formula

C₁₄H₂₁NO₂

SMILES

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

InChI

InChI=1S/C14H21NO2/c1-10-5-7-12(8-6-10)9-14(3,4)17-13(16)11(2)15/h5-8,11H,9,15H2,1-4H3

InChIKey

KNRSHZXPVNZSEK-UHFFFAOYSA-N

Compound name

[2-methyl-1-(4-methylphenyl)propan-2-yl] 2-aminopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 235.15723 Da
Monoisotopic Mass: 2.5
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]+	236.164506	156.6
[M+Na]+	258.146448	162.2
[M-H]-	234.149954	159.6
[M+NH4]+	253.191053	174.1
[M+K]+	274.120388	160.6
[M+H-H2O]+	218.154490	150.5
[M+HCOO]-	280.155431	177.0
[M+CH3COO]-	294.171081	196.3
[M+Na-2H]-	256.131896	158.9
[M]+	235.15668142	157.3
[M]-	235.15777858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe