CID 512251

N-(benzotriazol-1-ylmethyl)-1-(undecoxymethyl)pyridin-1-ium-3-amine

Structural Information

Molecular Formula
C24H36N5O
SMILES
CCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C24H36N5O/c1-2-3-4-5-6-7-8-9-12-18-30-21-28-17-13-14-22(19-28)25-20-29-24-16-11-10-15-23(24)26-27-29/h10-11,13-17,19,25H,2-9,12,18,20-21H2,1H3/q+1
InChIKey
RJFXMKZWCRKDCQ-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(undecoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.292 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.29928 205.4
[M+Na]+ 433.28122 210.1
[M-H]- 409.28472 206.7
[M+NH4]+ 428.32582 212.5
[M+K]+ 449.25516 197.4
[M+H-H2O]+ 393.28926 195.1
[M+HCOO]- 455.29020 223.6
[M+CH3COO]- 469.30585 222.1
[M+Na-2H]- 431.26667 211.2
[M]+ 410.29145 210.6
[M]- 410.29255 210.6
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.