CID 386994

Nsc680304

Structural Information

Molecular Formula
C17H14N6O
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NNC3=O)NC4=CC=CC=C4)N=N2
InChI
InChI=1S/C17H14N6O/c24-17-15-14(16(20-21-17)18-13-9-5-2-6-10-13)19-22-23(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,18,20)(H,21,24)
InChIKey
NALZIEJKBSGTGH-UHFFFAOYSA-N
Compound name
4-anilino-1-benzyl-6H-triazolo[4,5-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1229 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13018 172.5
[M+Na]+ 341.11212 183.0
[M-H]- 317.11562 176.5
[M+NH4]+ 336.15672 181.4
[M+K]+ 357.08606 174.5
[M+H-H2O]+ 301.12016 160.7
[M+HCOO]- 363.12110 192.0
[M+CH3COO]- 377.13675 182.5
[M+Na-2H]- 339.09757 180.6
[M]+ 318.12235 172.8
[M]- 318.12345 172.8
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.