CID 5275298

Chembl200772

Structural Information

Molecular Formula
C16H16FN3O4S
SMILES
C1CSCCN1C2=C(C=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-])F
InChI
InChI=1S/C16H16FN3O4S/c17-12-9-11(1-2-13(12)19-5-7-25-8-6-19)10-18-16(21)14-3-4-15(24-14)20(22)23/h1-4,9H,5-8,10H2,(H,18,21)
InChIKey
JIJHNZPEEXKZLP-UHFFFAOYSA-N
Compound name
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

365.08456 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09184 180.0
[M+Na]+ 388.07378 183.6
[M-H]- 364.07728 187.3
[M+NH4]+ 383.11838 190.0
[M+K]+ 404.04772 176.2
[M+H-H2O]+ 348.08182 174.9
[M+HCOO]- 410.08276 194.9
[M+CH3COO]- 424.09841 207.1
[M+Na-2H]- 386.05923 181.3
[M]+ 365.08401 176.1
[M]- 365.08511 176.1
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