CID 512229

N-(benzimidazol-1-ylmethyl)-1-(propoxymethyl)pyridin-1-ium-3-amine

Structural Information

Molecular Formula
C17H21N4O
SMILES
CCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C17H21N4O/c1-2-10-22-14-20-9-5-6-15(11-20)18-12-21-13-19-16-7-3-4-8-17(16)21/h3-9,11,13,18H,2,10,12,14H2,1H3/q+1
InChIKey
ONFDGNQWOAAXHE-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(propoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.17154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.17882 170.8
[M+Na]+ 320.16076 178.9
[M-H]- 296.16426 174.8
[M+NH4]+ 315.20536 184.1
[M+K]+ 336.13470 167.9
[M+H-H2O]+ 280.16880 162.9
[M+HCOO]- 342.16974 192.9
[M+CH3COO]- 356.18539 198.9
[M+Na-2H]- 318.14621 180.1
[M]+ 297.17099 173.5
[M]- 297.17209 173.5
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.