CID 96130991

(2s)-3-(4-bromophenyl)-2-(methylamino)propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H12BrNO2
SMILES
CN[C@@H](CC1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C10H12BrNO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
BLLAWTXMWGOAEH-VIFPVBQESA-N
Compound name
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

257.00513 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.012406 149.5
[M+Na]+ 279.994348 158.6
[M-H]- 255.997854 154.2
[M+NH4]+ 275.038953 168.8
[M+K]+ 295.968288 147.4
[M+H-H2O]+ 240.002390 148.7
[M+HCOO]- 302.003331 169.2
[M+CH3COO]- 316.018981 192.5
[M+Na-2H]- 277.979796 154.5
[M]+ 257.00458142 166.8
[M]- 257.00567858 166.8
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