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

31
Patents

257.00513 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.01241 149.5
[M+Na]+ 279.99435 158.6
[M-H]- 255.99785 154.2
[M+NH4]+ 275.03895 168.8
[M+K]+ 295.96829 147.4
[M+H-H2O]+ 240.00239 148.7
[M+HCOO]- 302.00333 169.2
[M+CH3COO]- 316.01898 192.5
[M+Na-2H]- 277.97980 154.5
[M]+ 257.00458 166.8
[M]- 257.00568 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