CID 21120595

1604798-48-2

Structural Information

Molecular Formula
C9H11BFNO4
SMILES
B(C1=CC(=C(C=C1)C[C@@H](C(=O)O)N)F)(O)O
InChI
InChI=1S/C9H11BFNO4/c11-7-4-6(10(15)16)2-1-5(7)3-8(12)9(13)14/h1-2,4,8,15-16H,3,12H2,(H,13,14)/t8-/m0/s1
InChIKey
GGGVVBGRTWMSPX-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

39
Patents

227.07652 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08380 146.3
[M+Na]+ 250.06574 152.3
[M-H]- 226.06924 144.3
[M+NH4]+ 245.11034 161.6
[M+K]+ 266.03968 150.0
[M+H-H2O]+ 210.07378 139.7
[M+HCOO]- 272.07472 163.4
[M+CH3COO]- 286.09037 186.1
[M+Na-2H]- 248.05119 146.1
[M]+ 227.07597 141.9
[M]- 227.07707 141.9
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