CID 3011943

Chembl189140

Structural Information

Molecular Formula
C14H14N2O5
SMILES
COC1=CC=C(C=C1)CCNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O5/c1-20-11-4-2-10(3-5-11)8-9-15-14(17)12-6-7-13(21-12)16(18)19/h2-7H,8-9H2,1H3,(H,15,17)
InChIKey
TVOVCAIQQBBYGS-UHFFFAOYSA-N
Compound name
N-[2-(4-methoxyphenyl)ethyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

290.09027 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09755 164.9
[M+Na]+ 313.07949 170.2
[M-H]- 289.08299 172.5
[M+NH4]+ 308.12409 179.2
[M+K]+ 329.05343 165.2
[M+H-H2O]+ 273.08753 161.7
[M+HCOO]- 335.08847 190.8
[M+CH3COO]- 349.10412 196.0
[M+Na-2H]- 311.06494 170.7
[M]+ 290.08972 166.7
[M]- 290.09082 166.7
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