CID 512230

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

Structural Information

Molecular Formula
C18H23N4O
SMILES
CCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C18H23N4O/c1-2-3-11-23-15-21-10-6-7-16(12-21)19-13-22-14-20-17-8-4-5-9-18(17)22/h4-10,12,14,19H,2-3,11,13,15H2,1H3/q+1
InChIKey
SVJJAYKVIINNCU-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.1872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19448 175.4
[M+Na]+ 334.17642 183.0
[M-H]- 310.17992 179.2
[M+NH4]+ 329.22102 188.1
[M+K]+ 350.15036 171.8
[M+H-H2O]+ 294.18446 167.3
[M+HCOO]- 356.18540 197.1
[M+CH3COO]- 370.20105 201.9
[M+Na-2H]- 332.16187 184.2
[M]+ 311.18665 178.4
[M]- 311.18775 178.4
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.