CID 334635

67744-85-8

Structural Information

Molecular Formula
C22H25N3O3
SMILES
CCOC1=CC=C(C=C1)N2CC(=O)N3CCCC(N3C(=O)C2)C4=CC=CC=C4
InChI
InChI=1S/C22H25N3O3/c1-2-28-19-12-10-18(11-13-19)23-15-21(26)24-14-6-9-20(25(24)22(27)16-23)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
InChIKey
YLPVMVFYOFVHQW-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-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

379.1896 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19688 194.4
[M+Na]+ 402.17882 199.0
[M-H]- 378.18232 200.7
[M+NH4]+ 397.22342 201.9
[M+K]+ 418.15276 197.7
[M+H-H2O]+ 362.18686 182.3
[M+HCOO]- 424.18780 206.3
[M+CH3COO]- 438.20345 201.5
[M+Na-2H]- 400.16427 194.4
[M]+ 379.18905 188.4
[M]- 379.19015 188.4
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.