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]+ 427.07814 187.8
[M+Na]+ 449.06008 191.7
[M-H]- 425.06358 185.3
[M+NH4]+ 444.10468 194.1
[M+K]+ 465.03402 187.8
[M+H-H2O]+ 409.06812 177.6
[M+HCOO]- 471.06906 193.8
[M+CH3COO]- 485.08471 217.0
[M+Na-2H]- 447.04553 188.6
[M]+ 426.07031 184.4
[M]- 426.07141 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.