CID 334631

67744-81-4

Structural Information

Molecular Formula
C21H23N3O2
SMILES
C1CC(N2C(=O)CN(CC(=O)N2C1)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H23N3O2/c25-20-15-22(14-17-8-3-1-4-9-17)16-21(26)24-19(12-7-13-23(20)24)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2
InChIKey
GHMQQFYIQLZOPJ-UHFFFAOYSA-N
Compound name
3-benzyl-7-phenyl-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

349.17902 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 187.0
[M+Na]+ 372.16824 191.4
[M-H]- 348.17174 193.1
[M+NH4]+ 367.21284 195.5
[M+K]+ 388.14218 189.3
[M+H-H2O]+ 332.17628 175.1
[M+HCOO]- 394.17722 199.2
[M+CH3COO]- 408.19287 194.4
[M+Na-2H]- 370.15369 188.1
[M]+ 349.17847 179.0
[M]- 349.17957 179.0
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.