CID 4518631

34042-72-3

Structural Information

Molecular Formula
C9H8N2O3
SMILES
COC(=O)C1=CC(=NN1)C2=CC=CO2
InChI
InChI=1S/C9H8N2O3/c1-13-9(12)7-5-6(10-11-7)8-3-2-4-14-8/h2-5H,1H3,(H,10,11)
InChIKey
NGPYFWYJJUVZPA-UHFFFAOYSA-N
Compound name
methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

192.0535 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.060776 136.5
[M+Na]+ 215.042718 146.5
[M-H]- 191.046224 141.1
[M+NH4]+ 210.087323 154.8
[M+K]+ 231.016658 145.6
[M+H-H2O]+ 175.050760 129.7
[M+HCOO]- 237.051701 160.4
[M+CH3COO]- 251.067351 176.5
[M+Na-2H]- 213.028166 141.4
[M]+ 192.05295142 139.9
[M]- 192.05404858 139.9
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