CID 127476

100078-89-5

Structural Information

Molecular Formula
C12H10N4
SMILES
CC1=NN=C2N1N=CC(=C2)C3=CC=CC=C3
InChI
InChI=1S/C12H10N4/c1-9-14-15-12-7-11(8-13-16(9)12)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
ZFHJWSHCGWBMLE-UHFFFAOYSA-N
Compound name
3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

210.09055 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09783 145.2
[M+Na]+ 233.07977 157.2
[M-H]- 209.08327 148.4
[M+NH4]+ 228.12437 161.5
[M+K]+ 249.05371 151.9
[M+H-H2O]+ 193.08781 135.4
[M+HCOO]- 255.08875 166.8
[M+CH3COO]- 269.10440 158.4
[M+Na-2H]- 231.06522 153.9
[M]+ 210.09000 147.3
[M]- 210.09110 147.3
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