CID 512221

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

Structural Information

Molecular Formula
C20H25N4O2
SMILES
CCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C20H24N4O2/c1-2-3-6-12-26-16-24-15-23(18-9-4-5-10-19(18)24)14-22-20(25)17-8-7-11-21-13-17/h4-5,7-11,13,15H,2-3,6,12,14,16H2,1H3/p+1
InChIKey
SMQBUTYCZUYYOL-UHFFFAOYSA-O
Compound name
N-[[3-(pentoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.19775 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20503 187.4
[M+Na]+ 376.18697 193.8
[M-H]- 352.19047 191.1
[M+NH4]+ 371.23157 198.2
[M+K]+ 392.16091 182.8
[M+H-H2O]+ 336.19501 179.0
[M+HCOO]- 398.19595 207.8
[M+CH3COO]- 412.21160 208.9
[M+Na-2H]- 374.17242 194.1
[M]+ 353.19720 191.0
[M]- 353.19830 191.0
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.