CID 334638

81215-66-9

Structural Information

Molecular Formula
C19H19N3O2
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C19H19N3O2/c23-18-13-20(10-15-6-2-1-3-7-15)14-19(24)22-12-17-9-5-4-8-16(17)11-21(18)22/h1-9H,10-14H2
InChIKey
QJECZKCQCXHSBG-UHFFFAOYSA-N
Compound name
3-benzyl-2,4,7,12-tetrahydro-[1,2,5]triazepino[1,2-b]phthalazine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.14774 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15502 177.4
[M+Na]+ 344.13696 183.9
[M-H]- 320.14046 182.1
[M+NH4]+ 339.18156 188.4
[M+K]+ 360.11090 181.6
[M+H-H2O]+ 304.14500 166.8
[M+HCOO]- 366.14594 190.2
[M+CH3COO]- 380.16159 186.0
[M+Na-2H]- 342.12241 181.3
[M]+ 321.14719 171.4
[M]- 321.14829 171.4
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.