CID 5275291

Chembl200496

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O6S/c20-16(14-5-6-15(25-14)19(21)22)17-11-12-1-3-13(4-2-12)18-7-9-26(23,24)10-8-18/h1-6H,7-11H2,(H,17,20)
InChIKey
ADUUQHWJJFBXOO-UHFFFAOYSA-N
Compound name
N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

379.0838 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09108 182.5
[M+Na]+ 402.07302 186.7
[M-H]- 378.07652 191.3
[M+NH4]+ 397.11762 193.6
[M+K]+ 418.04696 180.3
[M+H-H2O]+ 362.08106 178.9
[M+HCOO]- 424.08200 198.9
[M+CH3COO]- 438.09765 206.9
[M+Na-2H]- 400.05847 186.7
[M]+ 379.08325 181.3
[M]- 379.08435 181.3
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.