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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.