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

literature stripe

Patent stripe

patents stripe