CID 5013813

2-amino-3-(2,5-dichlorophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9Cl2NO2
SMILES
C1=CC(=C(C=C1Cl)CC(C(=O)O)N)Cl
InChI
InChI=1S/C9H9Cl2NO2/c10-6-1-2-7(11)5(3-6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
SDKIMTATYJGPBJ-UHFFFAOYSA-N
Compound name
2-amino-3-(2,5-dichlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

233.00104 Da
Monoisotopic Mass

-0.2
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

No literature data available for this compound.

Patent stripe

patents stripe