CID 334630

67744-80-3

Structural Information

Molecular Formula
C20H27N3O2
SMILES
C1CCC(CC1)N2CC(=O)N3CCCC(N3C(=O)C2)C4=CC=CC=C4
InChI
InChI=1S/C20H27N3O2/c24-19-14-21(17-10-5-2-6-11-17)15-20(25)23-18(12-7-13-22(19)23)16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2
InChIKey
LLIAAFMKKYUDMC-UHFFFAOYSA-N
Compound name
3-cyclohexyl-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

341.21033 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.21761 185.6
[M+Na]+ 364.19955 187.4
[M-H]- 340.20305 190.6
[M+NH4]+ 359.24415 194.1
[M+K]+ 380.17349 185.7
[M+H-H2O]+ 324.20759 173.5
[M+HCOO]- 386.20853 193.9
[M+CH3COO]- 400.22418 191.7
[M+Na-2H]- 362.18500 184.2
[M]+ 341.20978 173.2
[M]- 341.21088 173.2
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.