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

2
Patents

349.19025 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.19753 182.9
[M+Na]+ 372.17947 187.0
[M-H]- 348.18297 185.6
[M+NH4]+ 367.22407 193.7
[M+K]+ 388.15341 181.7
[M+H-H2O]+ 332.18751 171.3
[M+HCOO]- 394.18845 196.6
[M+CH3COO]- 408.20410 190.4
[M+Na-2H]- 370.16492 188.4
[M]+ 349.18970 179.3
[M]- 349.19080 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