CID 28948744

3-(1-benzofuran-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H8N2O3
SMILES
C1=CC=C2C(=C1)C=C(O2)C3=C(C=NN3)C(=O)O
InChI
InChI=1S/C12H8N2O3/c15-12(16)8-6-13-14-11(8)10-5-7-3-1-2-4-9(7)17-10/h1-6H,(H,13,14)(H,15,16)
InChIKey
MJARSEFLZBNZKP-UHFFFAOYSA-N
Compound name
5-(1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.0535 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06078 145.7
[M+Na]+ 251.04272 156.2
[M-H]- 227.04622 150.3
[M+NH4]+ 246.08732 163.0
[M+K]+ 267.01666 153.0
[M+H-H2O]+ 211.05076 139.2
[M+HCOO]- 273.05170 166.9
[M+CH3COO]- 287.06735 159.0
[M+Na-2H]- 249.02817 150.5
[M]+ 228.05295 147.8
[M]- 228.05405 147.8
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.