CID 169502077

Meta-o-dealkylated lactam flecainide-sulfate

Structural Information

Molecular Formula
C15H17F3N2O7S
SMILES
C1CC(NC(=O)C1)CNC(=O)C2=C(C=CC(=C2)OS(=O)(=O)O)OCC(F)(F)F
InChI
InChI=1S/C15H17F3N2O7S/c16-15(17,18)8-26-12-5-4-10(27-28(23,24)25)6-11(12)14(22)19-7-9-2-1-3-13(21)20-9/h4-6,9H,1-3,7-8H2,(H,19,22)(H,20,21)(H,23,24,25)
InChIKey
QHFBBRNRMDZBRZ-UHFFFAOYSA-N
Compound name
[3-[(6-oxopiperidin-2-yl)methylcarbamoyl]-4-(2,2,2-trifluoroethoxy)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.07086 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.078136 187.8
[M+Na]+ 449.060078 191.7
[M-H]- 425.063584 185.3
[M+NH4]+ 444.104683 194.1
[M+K]+ 465.034018 187.8
[M+H-H2O]+ 409.068120 177.6
[M+HCOO]- 471.069061 193.8
[M+CH3COO]- 485.084711 217.0
[M+Na-2H]- 447.045526 188.6
[M]+ 426.07031142 184.4
[M]- 426.07140858 184.4
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

No patent data available for this compound.