CID 386615

Nsc679069

Structural Information

Molecular Formula
C16H19N7O
SMILES
CN1CCN(CC1)C2=NNC(=O)C3=C2N=NN3CC4=CC=CC=C4
InChI
InChI=1S/C16H19N7O/c1-21-7-9-22(10-8-21)15-13-14(16(24)19-18-15)23(20-17-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,19,24)
InChIKey
VVYXEMNOMZHNFS-UHFFFAOYSA-N
Compound name
1-benzyl-4-(4-methylpiperazin-1-yl)-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1651 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17238 181.3
[M+Na]+ 348.15432 191.0
[M-H]- 324.15782 181.8
[M+NH4]+ 343.19892 187.4
[M+K]+ 364.12826 182.6
[M+H-H2O]+ 308.16236 168.3
[M+HCOO]- 370.16330 192.8
[M+CH3COO]- 384.17895 189.0
[M+Na-2H]- 346.13977 184.3
[M]+ 325.16455 178.9
[M]- 325.16565 178.9
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.