CID 386612

Nsc679066

Structural Information

Molecular Formula
C19H18N6O
SMILES
CC(C1=CC=CC=C1)NC2=NNC(=O)C3=C2N=NN3CC4=CC=CC=C4
InChI
InChI=1S/C19H18N6O/c1-13(15-10-6-3-7-11-15)20-18-16-17(19(26)23-22-18)25(24-21-16)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)(H,23,26)
InChIKey
VOJOIAOGBPBRML-UHFFFAOYSA-N
Compound name
1-benzyl-4-(1-phenylethylamino)-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16148 181.1
[M+Na]+ 369.14342 190.3
[M-H]- 345.14692 184.8
[M+NH4]+ 364.18802 188.7
[M+K]+ 385.11736 182.0
[M+H-H2O]+ 329.15146 169.0
[M+HCOO]- 391.15240 198.9
[M+CH3COO]- 405.16805 190.1
[M+Na-2H]- 367.12887 187.1
[M]+ 346.15365 181.4
[M]- 346.15475 181.4
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.