CID 512231

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

Structural Information

Molecular Formula
C19H25N4O
SMILES
CCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C19H25N4O/c1-2-3-6-12-24-16-22-11-7-8-17(13-22)20-14-23-15-21-18-9-4-5-10-19(18)23/h4-5,7-11,13,15,20H,2-3,6,12,14,16H2,1H3/q+1
InChIKey
JGKSXSSHVAHIIV-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.20285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21013 179.9
[M+Na]+ 348.19207 187.0
[M-H]- 324.19557 183.5
[M+NH4]+ 343.23667 192.1
[M+K]+ 364.16601 175.7
[M+H-H2O]+ 308.20011 171.6
[M+HCOO]- 370.20105 201.3
[M+CH3COO]- 384.21670 204.8
[M+Na-2H]- 346.17752 188.2
[M]+ 325.20230 183.2
[M]- 325.20340 183.2
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.