CID 334634

67744-84-7

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CC1=CC=C(C=C1)N2CC(=O)N3CCCC(N3C(=O)C2)C4=CC=CC=C4
InChI
InChI=1S/C21H23N3O2/c1-16-9-11-18(12-10-16)22-14-20(25)23-13-5-8-19(24(23)21(26)15-22)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKey
XUAWHAONTYMQIX-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 187.5
[M+Na]+ 372.16824 192.8
[M-H]- 348.17174 194.0
[M+NH4]+ 367.21284 196.3
[M+K]+ 388.14218 190.8
[M+H-H2O]+ 332.17628 175.8
[M+HCOO]- 394.17722 199.7
[M+CH3COO]- 408.19287 195.2
[M+Na-2H]- 370.15369 187.9
[M]+ 349.17847 179.9
[M]- 349.17957 179.9
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.