CID 512246

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

Structural Information

Molecular Formula
C19H26N5O
SMILES
CCCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C19H26N5O/c1-2-3-4-7-13-25-16-23-12-8-9-17(14-23)20-15-24-19-11-6-5-10-18(19)21-22-24/h5-6,8-12,14,20H,2-4,7,13,15-16H2,1H3/q+1
InChIKey
BMNBUOIPBVZMLQ-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.21375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22103 183.5
[M+Na]+ 363.20297 190.5
[M-H]- 339.20647 185.7
[M+NH4]+ 358.24757 193.6
[M+K]+ 379.17691 178.9
[M+H-H2O]+ 323.21101 174.3
[M+HCOO]- 385.21195 203.5
[M+CH3COO]- 399.22760 207.6
[M+Na-2H]- 361.18842 191.9
[M]+ 340.21320 187.2
[M]- 340.21430 187.2
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.