CID 225439

2-amino-3-(3,4-dichlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9Cl2NO2
SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)Cl)Cl
InChI
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
NRCSJHVDTAAISV-UHFFFAOYSA-N
Compound name
2-amino-3-(3,4-dichlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3280
Patents

233.00104 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.008316 145.0
[M+Na]+ 255.990258 153.8
[M-H]- 231.993764 146.7
[M+NH4]+ 251.034863 163.2
[M+K]+ 271.964198 148.6
[M+H-H2O]+ 215.998300 141.6
[M+HCOO]- 277.999241 157.6
[M+CH3COO]- 292.014891 188.7
[M+Na-2H]- 253.975706 147.0
[M]+ 233.00049142 146.2
[M]- 233.00158858 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe