CID 202848

Brn 3970211

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄

SMILES

COC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)C(=O)N

InChI

InChI=1S/C11H14N2O4/c1-17-9-3-2-6(4-7(9)10(13)14)5-8(12)11(15)16/h2-4,8H,5,12H2,1H3,(H2,13,14)(H,15,16)/t8-/m0/s1

InChIKey

MWPZMHPBBYUTKW-QMMMGPOBSA-N

Compound name

(2S)-2-amino-3-(3-carbamoyl-4-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.09535 Da
Monoisotopic Mass: -2.6
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]+	239.102626	152.5
[M+Na]+	261.084568	158.2
[M-H]-	237.088074	154.0
[M+NH4]+	256.129173	168.1
[M+K]+	277.058508	156.9
[M+H-H2O]+	221.092610	145.8
[M+HCOO]-	283.093551	173.8
[M+CH3COO]-	297.109201	195.6
[M+Na-2H]-	259.070016	152.4
[M]+	238.09480142	150.8
[M]-	238.09589858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.