CID 54737

3-methoxy-o-demethylencainide

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)
InChIKey
LBYXPDAENJSHDD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

324
Patents

368.21 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 190.8
[M+Na]+ 391.199218 194.2
[M-H]- 367.202724 196.8
[M+NH4]+ 386.243823 200.3
[M+K]+ 407.173158 189.3
[M+H-H2O]+ 351.207260 180.4
[M+HCOO]- 413.208201 207.4
[M+CH3COO]- 427.223851 218.5
[M+Na-2H]- 389.184666 190.2
[M]+ 368.20945142 188.1
[M]- 368.21054858 188.1
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

patents stripe