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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07858 148.9
[M+Na]+ 250.06052 157.1
[M-H]- 226.06402 152.4
[M+NH4]+ 245.10512 167.8
[M+K]+ 266.03446 153.7
[M+H-H2O]+ 210.06856 144.0
[M+HCOO]- 272.06950 167.4
[M+CH3COO]- 286.08515 191.9
[M+Na-2H]- 248.04597 151.0
[M]+ 227.07075 151.5
[M]- 227.07185 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe