CID 512247

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

Structural Information

Molecular Formula
C20H28N5O
SMILES
CCCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C20H28N5O/c1-2-3-4-5-8-14-26-17-24-13-9-10-18(15-24)21-16-25-20-12-7-6-11-19(20)22-23-25/h6-7,9-13,15,21H,2-5,8,14,16-17H2,1H3/q+1
InChIKey
KDLOQXJZRVBDHA-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(heptoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.2294 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.23668 187.9
[M+Na]+ 377.21862 194.5
[M-H]- 353.22212 190.0
[M+NH4]+ 372.26322 197.4
[M+K]+ 393.19256 182.7
[M+H-H2O]+ 337.22666 178.5
[M+HCOO]- 399.22760 207.5
[M+CH3COO]- 413.24325 210.5
[M+Na-2H]- 375.20407 195.8
[M]+ 354.22885 191.9
[M]- 354.22995 191.9
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.