CID 512248

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

Structural Information

Molecular Formula
C21H30N5O
SMILES
CCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C21H30N5O/c1-2-3-4-5-6-9-15-27-18-25-14-10-11-19(16-25)22-17-26-21-13-8-7-12-20(21)23-24-26/h7-8,10-14,16,22H,2-6,9,15,17-18H2,1H3/q+1
InChIKey
GGPKJACEPWTRAG-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(octoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.24503 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.25231 192.3
[M+Na]+ 391.23425 198.4
[M-H]- 367.23775 194.2
[M+NH4]+ 386.27885 201.2
[M+K]+ 407.20819 186.4
[M+H-H2O]+ 351.24229 182.7
[M+HCOO]- 413.24323 211.6
[M+CH3COO]- 427.25888 213.4
[M+Na-2H]- 389.21970 199.7
[M]+ 368.24448 196.6
[M]- 368.24558 196.6
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.