CID 3071989

Brn 4756415

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

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

InChI

InChI=1S/C16H15N3O2/c20-15-11-19(12-6-2-1-3-7-12)16(21)10-17-13-8-4-5-9-14(13)18-15/h1-9,17H,10-11H2,(H,18,20)

InChIKey

QGHUKSNEKFYOOT-UHFFFAOYSA-N

Compound name

4-phenyl-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: 281.11642 Da
Monoisotopic Mass: 2.0
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]+	282.123696	201.2
[M+Na]+	304.105638	199.3
[M-H]-	280.109144	199.6
[M+NH4]+	299.150243	199.7
[M+K]+	320.079578	198.6
[M+H-H2O]+	264.113680	191.0
[M+HCOO]-	326.114621	200.3
[M+CH3COO]-	340.130271	200.8
[M+Na-2H]-	302.091086	201.4
[M]+	281.11587142	199.9
[M]-	281.11696858	199.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.