CID 5743052

Chembl186223

Structural Information

Molecular Formula
C8H6N4O4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C(=O)NC2=CC=NN2
InChI
InChI=1S/C8H6N4O4/c13-8(10-6-3-4-9-11-6)5-1-2-7(16-5)12(14)15/h1-4H,(H2,9,10,11,13)
InChIKey
JWVXVWRACVBQJB-UHFFFAOYSA-N
Compound name
5-nitro-N-(1H-pyrazol-5-yl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

222.03891 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04619 141.1
[M+Na]+ 245.02813 148.4
[M-H]- 221.03163 146.0
[M+NH4]+ 240.07273 156.5
[M+K]+ 261.00207 143.4
[M+H-H2O]+ 205.03617 137.9
[M+HCOO]- 267.03711 167.0
[M+CH3COO]- 281.05276 177.4
[M+Na-2H]- 243.01358 149.4
[M]+ 222.03836 140.2
[M]- 222.03946 140.2
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