CID 512234

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

Structural Information

Molecular Formula
C22H31N4O
SMILES
CCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C22H31N4O/c1-2-3-4-5-6-9-15-27-19-25-14-10-11-20(16-25)23-17-26-18-24-21-12-7-8-13-22(21)26/h7-8,10-14,16,18,23H,2-6,9,15,17,19H2,1H3/q+1
InChIKey
TZICQDXJWSYYPW-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(octoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.2498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.25708 193.4
[M+Na]+ 390.23902 199.1
[M-H]- 366.24252 196.5
[M+NH4]+ 385.28362 203.8
[M+K]+ 406.21296 187.1
[M+H-H2O]+ 350.24706 184.4
[M+HCOO]- 412.24800 213.7
[M+CH3COO]- 426.26365 213.6
[M+Na-2H]- 388.22447 200.1
[M]+ 367.24925 197.7
[M]- 367.25035 197.7
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.