CID 512250

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

Structural Information

Molecular Formula
C23H34N5O
SMILES
CCCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C23H34N5O/c1-2-3-4-5-6-7-8-11-17-29-20-27-16-12-13-21(18-27)24-19-28-23-15-10-9-14-22(23)25-26-28/h9-10,12-16,18,24H,2-8,11,17,19-20H2,1H3/q+1
InChIKey
DZXCSEVBVNNPKU-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(decoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.27634 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.28362 201.1
[M+Na]+ 419.26556 206.2
[M-H]- 395.26906 202.5
[M+NH4]+ 414.31016 208.8
[M+K]+ 435.23950 193.8
[M+H-H2O]+ 379.27360 191.0
[M+HCOO]- 441.27454 219.6
[M+CH3COO]- 455.29019 219.2
[M+Na-2H]- 417.25101 207.4
[M]+ 396.27579 206.0
[M]- 396.27689 206.0
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.