CID 5275290

Chembl200712

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
C1CS(=O)CCN1C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O5S/c20-16(14-5-6-15(24-14)19(21)22)17-11-12-1-3-13(4-2-12)18-7-9-25(23)10-8-18/h1-6H,7-11H2,(H,17,20)
InChIKey
VCJUZLIWZIGBMY-UHFFFAOYSA-N
Compound name
5-nitro-N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

363.0889 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 180.9
[M+Na]+ 386.07812 184.4
[M-H]- 362.08162 189.6
[M+NH4]+ 381.12272 190.9
[M+K]+ 402.05206 177.5
[M+H-H2O]+ 346.08616 176.6
[M+HCOO]- 408.08710 197.1
[M+CH3COO]- 422.10275 205.9
[M+Na-2H]- 384.06357 183.0
[M]+ 363.08835 178.6
[M]- 363.08945 178.6
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.