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

5
Patents

233.00104 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.00832 145.0
[M+Na]+ 255.99026 153.8
[M-H]- 231.99376 146.7
[M+NH4]+ 251.03486 163.2
[M+K]+ 271.96420 148.6
[M+H-H2O]+ 215.99830 141.6
[M+HCOO]- 277.99924 157.6
[M+CH3COO]- 292.01489 188.7
[M+Na-2H]- 253.97571 147.0
[M]+ 233.00049 146.2
[M]- 233.00159 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

No patent data available for this compound.