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]+ 229.060776 145.7
[M+Na]+ 251.042718 156.2
[M-H]- 227.046224 150.3
[M+NH4]+ 246.087323 163.0
[M+K]+ 267.016658 153.0
[M+H-H2O]+ 211.050760 139.2
[M+HCOO]- 273.051701 166.9
[M+CH3COO]- 287.067351 159.0
[M+Na-2H]- 249.028166 150.5
[M]+ 228.05295142 147.8
[M]- 228.05404858 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.