CID 512244

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

Structural Information

Molecular Formula
C17H22N5O
SMILES
CCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C17H22N5O/c1-2-3-11-23-14-21-10-6-7-15(12-21)18-13-22-17-9-5-4-8-16(17)19-20-22/h4-10,12,18H,2-3,11,13-14H2,1H3/q+1
InChIKey
UUTATXNMDSIENU-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.18243 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18971 174.6
[M+Na]+ 335.17165 182.6
[M-H]- 311.17515 177.2
[M+NH4]+ 330.21625 185.9
[M+K]+ 351.14559 171.4
[M+H-H2O]+ 295.17969 165.8
[M+HCOO]- 357.18063 195.3
[M+CH3COO]- 371.19628 201.8
[M+Na-2H]- 333.15710 184.0
[M]+ 312.18188 177.6
[M]- 312.18298 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.