CID 5275299

Chembl382736

Structural Information

Molecular Formula
C16H16FN3O5
SMILES
C1COCCN1C2=C(C=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-])F
InChI
InChI=1S/C16H16FN3O5/c17-12-9-11(1-2-13(12)19-5-7-24-8-6-19)10-18-16(21)14-3-4-15(25-14)20(22)23/h1-4,9H,5-8,10H2,(H,18,21)
InChIKey
RXWHPNZQMFRATB-UHFFFAOYSA-N
Compound name
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

349.1074 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11468 178.2
[M+Na]+ 372.09662 181.7
[M-H]- 348.10012 186.2
[M+NH4]+ 367.14122 186.8
[M+K]+ 388.07056 176.5
[M+H-H2O]+ 332.10466 172.6
[M+HCOO]- 394.10560 197.1
[M+CH3COO]- 408.12125 206.2
[M+Na-2H]- 370.08207 182.2
[M]+ 349.10685 174.4
[M]- 349.10795 174.4
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