CID 654018

116153-81-2

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1=COC(=C1)C2=CC(=NN2)C(=O)O
InChI
InChI=1S/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
GKPSFQIKCROJOB-UHFFFAOYSA-N
Compound name
5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

82
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

literature stripe

Patent stripe

patents stripe