CID 3011937

779326-99-7

Structural Information

Molecular Formula
C12H7N3O4
SMILES
C1=CC(=CC=C1C#N)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O4/c13-7-8-1-3-9(4-2-8)14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,(H,14,16)
InChIKey
CCVCUKSCYBOHGE-UHFFFAOYSA-N
Compound name
N-(4-cyanophenyl)-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

257.04367 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05095 163.5
[M+Na]+ 280.03289 172.0
[M-H]- 256.03639 169.3
[M+NH4]+ 275.07749 177.1
[M+K]+ 296.00683 165.5
[M+H-H2O]+ 240.04093 153.2
[M+HCOO]- 302.04187 185.3
[M+CH3COO]- 316.05752 200.5
[M+Na-2H]- 278.01834 168.5
[M]+ 257.04312 157.7
[M]- 257.04422 157.7
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