CID 743343

Chembl363657

Structural Information

Molecular Formula
C13H12N2O5
SMILES
COC1=CC=C(C=C1)CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O5/c1-19-10-4-2-9(3-5-10)8-14-13(16)11-6-7-12(20-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKey
UZCSGUXZTYSOQS-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

276.07462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08190 160.0
[M+Na]+ 299.06384 165.8
[M-H]- 275.06734 167.8
[M+NH4]+ 294.10844 174.9
[M+K]+ 315.03778 161.0
[M+H-H2O]+ 259.07188 157.1
[M+HCOO]- 321.07282 186.3
[M+CH3COO]- 335.08847 192.9
[M+Na-2H]- 297.04929 166.4
[M]+ 276.07407 161.5
[M]- 276.07517 161.5
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