CID 3938252

Methyl n-acetyltyrosinate

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

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

InChI

InChI=1S/C12H15NO4/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9/h3-6,11,15H,7H2,1-2H3,(H,13,14)

InChIKey

KRMVXLWZDYZILN-UHFFFAOYSA-N

Compound name

methyl 2-acetamido-3-(4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 237.10011 Da
Monoisotopic Mass: 0.3
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]+	238.10739	153.3
[M+Na]+	260.08933	162.4
[M+NH4]+	255.13393	158.9
[M+K]+	276.06327	158.9
[M-H]-	236.09283	153.1
[M+Na-2H]-	258.07478	156.9
[M]+	237.09956	154.1
[M]-	237.10066	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe