CID 512233

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

Structural Information

Molecular Formula
C21H29N4O
SMILES
CCCCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C21H29N4O/c1-2-3-4-5-8-14-26-18-24-13-9-10-19(15-24)22-16-25-17-23-20-11-6-7-12-21(20)25/h6-7,9-13,15,17,22H,2-5,8,14,16,18H2,1H3/q+1
InChIKey
IFRVBYLJRNXRAL-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(heptoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.23413 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.24141 189.0
[M+Na]+ 376.22335 195.1
[M-H]- 352.22685 192.2
[M+NH4]+ 371.26795 199.9
[M+K]+ 392.19729 183.3
[M+H-H2O]+ 336.23139 180.2
[M+HCOO]- 398.23233 209.6
[M+CH3COO]- 412.24798 210.7
[M+Na-2H]- 374.20880 196.1
[M]+ 353.23358 192.9
[M]- 353.23468 192.9
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.