CID 91882762

2377227-41-1

Structural Information

Molecular Formula
C6H5BF3NO3
SMILES
B(C1=CNC(=O)C(=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C6H5BF3NO3/c8-6(9,10)4-1-3(7(13)14)2-11-5(4)12/h1-2,13-14H,(H,11,12)
InChIKey
FTNSVQKTQNKOHC-UHFFFAOYSA-N
Compound name
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

207.03146 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03874 135.0
[M+Na]+ 230.02068 144.4
[M-H]- 206.02418 130.2
[M+NH4]+ 225.06528 150.8
[M+K]+ 245.99462 140.8
[M+H-H2O]+ 190.02872 127.4
[M+HCOO]- 252.02966 149.6
[M+CH3COO]- 266.04531 176.2
[M+Na-2H]- 228.00613 139.4
[M]+ 207.03091 128.6
[M]- 207.03201 128.6
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