CID 39732413

4-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}butanoic acid

Structural Information

Molecular Formula
C9H9ClN4O2
SMILES
C1=CC(=NN2C1=NN=C2CCCC(=O)O)Cl
InChI
InChI=1S/C9H9ClN4O2/c10-6-4-5-8-12-11-7(14(8)13-6)2-1-3-9(15)16/h4-5H,1-3H2,(H,15,16)
InChIKey
XARCPAXVULGGQA-UHFFFAOYSA-N
Compound name
4-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0414 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.04868 148.1
[M+Na]+ 263.03062 159.7
[M-H]- 239.03412 146.6
[M+NH4]+ 258.07522 163.4
[M+K]+ 279.00456 154.9
[M+H-H2O]+ 223.03866 140.0
[M+HCOO]- 285.03960 162.7
[M+CH3COO]- 299.05525 187.2
[M+Na-2H]- 261.01607 154.0
[M]+ 240.04085 153.1
[M]- 240.04195 153.1
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.