CID 87709

89418-15-5

Structural Information

Molecular Formula
C6H6N4O
SMILES
CC1=CC(=O)C2=NN=CN2N1
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)6-8-7-3-10(6)9-4/h2-3,9H,1H3
InChIKey
VVQUAWREPHCLDH-UHFFFAOYSA-N
Compound name
6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

4
Patents

150.05415 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06143 127.2
[M+Na]+ 173.04337 140.2
[M-H]- 149.04687 126.4
[M+NH4]+ 168.08797 145.8
[M+K]+ 189.01731 136.5
[M+H-H2O]+ 133.05141 119.7
[M+HCOO]- 195.05235 148.4
[M+CH3COO]- 209.06800 141.3
[M+Na-2H]- 171.02882 136.3
[M]+ 150.05360 128.8
[M]- 150.05470 128.8
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