CID 777837

386736-99-8

Structural Information

Molecular Formula
C9H8N2O3
SMILES
C1=CN(N=C1)CC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C9H8N2O3/c12-9(13)8-3-2-7(14-8)6-11-5-1-4-10-11/h1-5H,6H2,(H,12,13)
InChIKey
FZCNKLLKDQIBAZ-UHFFFAOYSA-N
Compound name
5-(pyrazol-1-ylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

192.0535 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.060776 136.3
[M+Na]+ 215.042718 146.1
[M-H]- 191.046224 140.8
[M+NH4]+ 210.087323 154.5
[M+K]+ 231.016658 145.2
[M+H-H2O]+ 175.050760 129.3
[M+HCOO]- 237.051701 160.1
[M+CH3COO]- 251.067351 177.1
[M+Na-2H]- 213.028166 141.1
[M]+ 192.05295142 139.7
[M]- 192.05404858 139.7
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