CID 40597094

Mfcd12759256

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

26
Patents

260.98007 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.98735 149.1
[M+Na]+ 283.96929 159.4
[M-H]- 259.97279 152.4
[M+NH4]+ 279.01389 168.1
[M+K]+ 299.94323 147.6
[M+H-H2O]+ 243.97733 147.5
[M+HCOO]- 305.97827 167.4
[M+CH3COO]- 319.99392 192.8
[M+Na-2H]- 281.95474 152.1
[M]+ 260.97952 164.2
[M]- 260.98062 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