CID 512249

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

Structural Information

Molecular Formula
C22H32N5O
SMILES
CCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C22H32N5O/c1-2-3-4-5-6-7-10-16-28-19-26-15-11-12-20(17-26)23-18-27-22-14-9-8-13-21(22)24-25-27/h8-9,11-15,17,23H,2-7,10,16,18-19H2,1H3/q+1
InChIKey
VABLFKYQKGAKAE-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(nonoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.26068 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.26796 196.7
[M+Na]+ 405.24990 202.3
[M-H]- 381.25340 198.4
[M+NH4]+ 400.29450 205.0
[M+K]+ 421.22384 190.1
[M+H-H2O]+ 365.25794 186.8
[M+HCOO]- 427.25888 215.6
[M+CH3COO]- 441.27453 216.3
[M+Na-2H]- 403.23535 203.5
[M]+ 382.26013 201.3
[M]- 382.26123 201.3
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.