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]+ 413.09886 186.0
[M+Na]+ 435.08080 189.2
[M-H]- 411.08430 183.2
[M+NH4]+ 430.12540 192.9
[M+K]+ 451.05474 185.1
[M+H-H2O]+ 395.08884 175.7
[M+HCOO]- 457.08978 191.7
[M+CH3COO]- 471.10543 214.1
[M+Na-2H]- 433.06625 187.0
[M]+ 412.09103 181.6
[M]- 412.09213 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.