CID 24901696

940057-42-1

Structural Information

Molecular Formula
C18H14N4O
SMILES
C1=CC=C(C=C1)C2=NN3C(=NN=C3CC4=CC=C(C=C4)O)C=C2
InChI
InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChIKey
ZGJYGQLGSXWEMY-UHFFFAOYSA-N
Compound name
4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

302.11676 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 170.5
[M+Na]+ 325.10598 181.2
[M-H]- 301.10948 175.4
[M+NH4]+ 320.15058 181.7
[M+K]+ 341.07992 173.4
[M+H-H2O]+ 285.11402 159.2
[M+HCOO]- 347.11496 189.7
[M+CH3COO]- 361.13061 181.3
[M+Na-2H]- 323.09143 177.0
[M]+ 302.11621 171.8
[M]- 302.11731 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe