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]+ 181.060776 134.6
[M+Na]+ 203.042718 143.9
[M-H]- 179.046224 134.3
[M+NH4]+ 198.087323 153.5
[M+K]+ 219.016658 140.7
[M+H-H2O]+ 163.050760 128.5
[M+HCOO]- 225.051701 153.1
[M+CH3COO]- 239.067351 174.1
[M+Na-2H]- 201.028166 139.5
[M]+ 180.05295142 132.7
[M]- 180.05404858 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.