CID 512245

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

Structural Information

Molecular Formula
C18H24N5O
SMILES
CCCCCOC[N+]1=CC=CC(=C1)NCN2C3=CC=CC=C3N=N2
InChI
InChI=1S/C18H24N5O/c1-2-3-6-12-24-15-22-11-7-8-16(13-22)19-14-23-18-10-5-4-9-17(18)20-21-23/h4-5,7-11,13,19H,2-3,6,12,14-15H2,1H3/q+1
InChIKey
FRCZUXSQLCUUOS-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1981 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20538 179.0
[M+Na]+ 349.18732 186.6
[M-H]- 325.19082 181.5
[M+NH4]+ 344.23192 189.7
[M+K]+ 365.16126 175.2
[M+H-H2O]+ 309.19536 170.1
[M+HCOO]- 371.19630 199.4
[M+CH3COO]- 385.21195 204.7
[M+Na-2H]- 347.17277 188.0
[M]+ 326.19755 182.4
[M]- 326.19865 182.4
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.