CID 67427337

2703749-27-1

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

CC1=CC(=C(C=C1)C[C@@H](C(=O)OC)N)Cl

InChI

InChI=1S/C11H14ClNO2/c1-7-3-4-8(9(12)5-7)6-10(13)11(14)15-2/h3-5,10H,6,13H2,1-2H3/t10-/m0/s1

InChIKey

HVJJAGLAOGURHQ-JTQLQIEISA-N

Compound name

methyl (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 227.0713 Da
Monoisotopic Mass: 2.2
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]+	228.078576	148.9
[M+Na]+	250.060518	157.1
[M-H]-	226.064024	152.4
[M+NH4]+	245.105123	167.8
[M+K]+	266.034458	153.7
[M+H-H2O]+	210.068560	144.0
[M+HCOO]-	272.069501	167.4
[M+CH3COO]-	286.085151	191.9
[M+Na-2H]-	248.045966	151.0
[M]+	227.07075142	151.5
[M]-	227.07184858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe