CID 20445356

4-(5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1C=NN(C1=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9-5-6-11-12(9)8-3-1-7(2-4-8)10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
XHOJEWODOZMYDL-UHFFFAOYSA-N
Compound name
4-(5-oxo-4H-pyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.0535 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06078 140.9
[M+Na]+ 227.04272 149.7
[M-H]- 203.04622 144.3
[M+NH4]+ 222.08732 158.1
[M+K]+ 243.01666 146.9
[M+H-H2O]+ 187.05076 133.4
[M+HCOO]- 249.05170 161.9
[M+CH3COO]- 263.06735 180.7
[M+Na-2H]- 225.02817 144.6
[M]+ 204.05295 140.2
[M]- 204.05405 140.2
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

patents stripe