CID 3052916

Brn 0680314

Structural Information

Molecular Formula
C15H19N3O2
SMILES
C1CCN2C(=O)CN(CC(=O)N2C1)CC3=CC=CC=C3
InChI
InChI=1S/C15H19N3O2/c19-14-11-16(10-13-6-2-1-3-7-13)12-15(20)18-9-5-4-8-17(14)18/h1-3,6-7H,4-5,8-12H2
InChIKey
TTXIJUHFIXYUCF-UHFFFAOYSA-N
Compound name
3-benzyl-2,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,5]triazepine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14774 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 165.5
[M+Na]+ 296.13696 175.8
[M+NH4]+ 291.18156 171.8
[M+K]+ 312.11090 170.5
[M-H]- 272.14046 167.4
[M+Na-2H]- 294.12241 170.2
[M]+ 273.14719 167.3
[M]- 273.14829 167.3
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.