CID 39870608

3-(furan-3-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1=COC=C1C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C8H6N2O3/c11-8(12)7-3-6(9-10-7)5-1-2-13-4-5/h1-4H,(H,9,10)(H,11,12)
InChIKey
QGSGAUUMYVXRLX-UHFFFAOYSA-N
Compound name
3-(furan-3-yl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

178.03784 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 132.3
[M+Na]+ 201.027058 142.1
[M-H]- 177.030564 135.7
[M+NH4]+ 196.071663 150.3
[M+K]+ 217.000998 140.6
[M+H-H2O]+ 161.035100 125.7
[M+HCOO]- 223.036041 154.9
[M+CH3COO]- 237.051691 171.7
[M+Na-2H]- 199.012506 137.2
[M]+ 178.03729142 133.5
[M]- 178.03838858 133.5
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