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

literature stripe

Patent stripe

patents stripe