CID 40597094

(2s)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9BrFNO2
SMILES
C1=CC(=C(C=C1Br)F)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9BrFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
InChIKey
MQJFVIRBPSXVRP-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

260.98007 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.987346 149.1
[M+Na]+ 283.969288 159.4
[M-H]- 259.972794 152.4
[M+NH4]+ 279.013893 168.1
[M+K]+ 299.943228 147.6
[M+H-H2O]+ 243.977330 147.5
[M+HCOO]- 305.978271 167.4
[M+CH3COO]- 319.993921 192.8
[M+Na-2H]- 281.954736 152.1
[M]+ 260.97952142 164.2
[M]- 260.98061858 164.2
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