CID 386616

Nsc679070

Structural Information

Molecular Formula
C18H16N6O
SMILES
C1=CC=C(C=C1)CNC2=NNC(=O)C3=C2N=NN3CC4=CC=CC=C4
InChI
InChI=1S/C18H16N6O/c25-18-16-15(20-23-24(16)12-14-9-5-2-6-10-14)17(21-22-18)19-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,19,21)(H,22,25)
InChIKey
IHHDPAMWQWQMJC-UHFFFAOYSA-N
Compound name
1-benzyl-4-(benzylamino)-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.13855 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 176.7
[M+Na]+ 355.12777 186.7
[M-H]- 331.13127 180.4
[M+NH4]+ 350.17237 185.0
[M+K]+ 371.10171 178.0
[M+H-H2O]+ 315.13581 164.6
[M+HCOO]- 377.13675 195.8
[M+CH3COO]- 391.15240 186.2
[M+Na-2H]- 353.11322 184.2
[M]+ 332.13800 177.3
[M]- 332.13910 177.3
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

No patent data available for this compound.