CID 657805

38956-68-2

Structural Information

Molecular Formula
C6H5ClN4
SMILES
CC1=NN2C(=NN=C2Cl)C=C1
InChI
InChI=1S/C6H5ClN4/c1-4-2-3-5-8-9-6(7)11(5)10-4/h2-3H,1H3
InChIKey
NLSOOCAKGQUMNE-UHFFFAOYSA-N
Compound name
3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

168.02028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 129.6
[M+Na]+ 191.00950 143.3
[M-H]- 167.01300 129.5
[M+NH4]+ 186.05410 148.8
[M+K]+ 206.98344 139.0
[M+H-H2O]+ 151.01754 121.7
[M+HCOO]- 213.01848 147.0
[M+CH3COO]- 227.03413 143.8
[M+Na-2H]- 188.99495 138.5
[M]+ 168.01973 133.8
[M]- 168.02083 133.8
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