CID 716304

33787-05-2

Structural Information

Molecular Formula
C9H9F2NO2
SMILES
C1=CC(=C(C(=C1)F)C[C@@H](C(=O)O)N)F
InChI
InChI=1S/C9H9F2NO2/c10-6-2-1-3-7(11)5(6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey
RFOVYDPRGDZBLJ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(2,6-difluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

287
Patents

201.06013 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06741 139.4
[M+Na]+ 224.04935 147.1
[M-H]- 200.05285 138.9
[M+NH4]+ 219.09395 157.3
[M+K]+ 240.02329 144.4
[M+H-H2O]+ 184.05739 132.0
[M+HCOO]- 246.05833 159.3
[M+CH3COO]- 260.07398 185.7
[M+Na-2H]- 222.03480 141.1
[M]+ 201.05958 134.9
[M]- 201.06068 134.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe