CID 3076271

130604-28-3

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂

SMILES

C1C(=O)N(CC(=O)NC2=CC=CC=C2N1)CC3=CC=CC=C3

InChI

InChI=1S/C17H17N3O2/c21-16-12-20(11-13-6-2-1-3-7-13)17(22)10-18-14-8-4-5-9-15(14)19-16/h1-9,18H,10-12H2,(H,19,21)

InChIKey

REACKCFXHYUNQT-UHFFFAOYSA-N

Compound name

4-benzyl-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.13208 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.139356	201.5
[M+Na]+	318.121298	199.6
[M-H]-	294.124804	199.9
[M+NH4]+	313.165903	200.1
[M+K]+	334.095238	199.0
[M+H-H2O]+	278.129340	191.3
[M+HCOO]-	340.130281	200.6
[M+CH3COO]-	354.145931	201.1
[M+Na-2H]-	316.106746	201.8
[M]+	295.13153142	200.2
[M]-	295.13262858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.