CID 7022678

(3r)-3-amino-3-(2-bromo-4-chlorophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9BrClNO2
SMILES
C1=CC(=C(C=C1Cl)Br)[C@@H](CC(=O)O)N
InChI
InChI=1S/C9H9BrClNO2/c10-7-3-5(11)1-2-6(7)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1
InChIKey
BPVQMXJMOFAXKP-MRVPVSSYSA-N
Compound name
(3R)-3-amino-3-(2-bromo-4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.95053 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.957806 149.8
[M+Na]+ 299.939748 161.2
[M-H]- 275.943254 154.4
[M+NH4]+ 294.984353 169.2
[M+K]+ 315.913688 147.8
[M+H-H2O]+ 259.947790 150.2
[M+HCOO]- 321.948731 164.9
[M+CH3COO]- 335.964381 193.8
[M+Na-2H]- 297.925196 153.4
[M]+ 276.94998142 168.0
[M]- 276.95107858 168.0
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.