CID 83584454

3-oxo-2h,3h,5h,6h,7h-cyclopenta[c]pyridazine-4-carboxylic acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1CC2=C(C(=O)NN=C2C1)C(=O)O
InChI
InChI=1S/C8H8N2O3/c11-7-6(8(12)13)4-2-1-3-5(4)9-10-7/h1-3H2,(H,10,11)(H,12,13)
InChIKey
XBMUYMQBFDJKOQ-UHFFFAOYSA-N
Compound name
3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 134.6
[M+Na]+ 203.04272 143.9
[M-H]- 179.04622 134.3
[M+NH4]+ 198.08732 153.5
[M+K]+ 219.01666 140.7
[M+H-H2O]+ 163.05076 128.5
[M+HCOO]- 225.05170 153.1
[M+CH3COO]- 239.06735 174.1
[M+Na-2H]- 201.02817 139.5
[M]+ 180.05295 132.7
[M]- 180.05405 132.7
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.