CID 512252

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

Structural Information

Molecular Formula
C25H38N5O
SMILES
CCCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C25H38N5O/c1-2-3-4-5-6-7-8-9-10-13-19-31-22-29-18-14-15-23(20-29)26-21-30-25-17-12-11-16-24(25)27-28-30/h11-12,14-18,20,26H,2-10,13,19,21-22H2,1H3/q+1
InChIKey
JWOWUQXFHZGWMN-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(dodecoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.30765 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.31493 209.7
[M+Na]+ 447.29687 213.9
[M-H]- 423.30037 210.8
[M+NH4]+ 442.34147 216.3
[M+K]+ 463.27081 201.0
[M+H-H2O]+ 407.30491 199.2
[M+HCOO]- 469.30585 227.5
[M+CH3COO]- 483.32150 224.9
[M+Na-2H]- 445.28232 215.0
[M]+ 424.30710 215.3
[M]- 424.30820 215.3
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.