CID 169502257

Meta-o-dealkylated flecainide-sulfate

Structural Information

Molecular Formula
C15H19F3N2O6S
SMILES
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OS(=O)(=O)O)OCC(F)(F)F
InChI
InChI=1S/C15H19F3N2O6S/c16-15(17,18)9-25-13-5-4-11(26-27(22,23)24)7-12(13)14(21)20-8-10-3-1-2-6-19-10/h4-5,7,10,19H,1-3,6,8-9H2,(H,20,21)(H,22,23,24)
InChIKey
YXGRQNDJEPRKDD-UHFFFAOYSA-N
Compound name
[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

412.09158 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.098856 186.0
[M+Na]+ 435.080798 189.2
[M-H]- 411.084304 183.2
[M+NH4]+ 430.125403 192.9
[M+K]+ 451.054738 185.1
[M+H-H2O]+ 395.088840 175.7
[M+HCOO]- 457.089781 191.7
[M+CH3COO]- 471.105431 214.1
[M+Na-2H]- 433.066246 187.0
[M]+ 412.09103142 181.6
[M]- 412.09212858 181.6
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.