CID 512224

N-[[3-(octoxymethyl)benzimidazol-3-ium-1-yl]methyl]pyridine-3-carboxamide

Structural Information

Molecular Formula
C23H31N4O2
SMILES
CCCCCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C23H30N4O2/c1-2-3-4-5-6-9-15-29-19-27-18-26(21-12-7-8-13-22(21)27)17-25-23(28)20-11-10-14-24-16-20/h7-8,10-14,16,18H,2-6,9,15,17,19H2,1H3/p+1
InChIKey
CZFSJTIJNPTERN-UHFFFAOYSA-O
Compound name
N-[[3-(octoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.2447 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.25198 200.9
[M+Na]+ 418.23392 205.9
[M-H]- 394.23742 204.0
[M+NH4]+ 413.27852 209.9
[M+K]+ 434.20786 194.3
[M+H-H2O]+ 378.24196 191.8
[M+HCOO]- 440.24290 220.2
[M+CH3COO]- 454.25855 217.6
[M+Na-2H]- 416.21937 206.0
[M]+ 395.24415 205.4
[M]- 395.24525 205.4
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.