CID 3058734

6-benzoyl-3-isopropylidenehydrazino-5,7-propano-5,6,7,8-tetrahydropyrido(4,3-c)pyridazine

Structural Information

Molecular Formula
C20H23N5O
SMILES
CC(=NNC1=NN=C2CC3CCCC(C2=C1)N3C(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C20H23N5O/c1-13(2)21-23-19-12-16-17(22-24-19)11-15-9-6-10-18(16)25(15)20(26)14-7-4-3-5-8-14/h3-5,7-8,12,15,18H,6,9-11H2,1-2H3,(H,23,24)
InChIKey
MSAONQXHEKHGAY-UHFFFAOYSA-N
Compound name
phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

349.19025 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.197526 182.9
[M+Na]+ 372.179468 187.0
[M-H]- 348.182974 185.6
[M+NH4]+ 367.224073 193.7
[M+K]+ 388.153408 181.7
[M+H-H2O]+ 332.187510 171.3
[M+HCOO]- 394.188451 196.6
[M+CH3COO]- 408.204101 190.4
[M+Na-2H]- 370.164916 188.4
[M]+ 349.18970142 179.3
[M]- 349.19079858 179.3
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

patents stripe