CID 6048086

Nsc646370

Structural Information

Molecular Formula
C18H13ClN8O8S2
SMILES
C1=CN=CC=C1C(=O)N/N=C(/C2C(=O)NC(=O)NC2=O)\C3=NS(=O)(=O)C4=CC(=C(C=C4N3)Cl)S(=O)(=O)N
InChI
InChI=1S/C18H13ClN8O8S2/c19-8-5-9-11(6-10(8)36(20,32)33)37(34,35)27-14(22-9)13(12-16(29)23-18(31)24-17(12)30)25-26-15(28)7-1-3-21-4-2-7/h1-6,12H,(H,22,27)(H,26,28)(H2,20,32,33)(H2,23,24,29,30,31)/b25-13-
InChIKey
CGIFIFRHVCDHOB-MXAYSNPKSA-N
Compound name
N-[(Z)-[(6-chloro-1,1-dioxo-7-sulfamoyl-4H-1lambda6,2,4-benzothiadiazin-3-yl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.99866 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.00594 211.2
[M+Na]+ 590.98788 216.9
[M-H]- 566.99138 211.6
[M+NH4]+ 586.03248 209.4
[M+K]+ 606.96182 209.9
[M+H-H2O]+ 550.99592 205.1
[M+HCOO]- 612.99686 207.6
[M+CH3COO]- 627.01251 247.9
[M+Na-2H]- 588.97333 218.2
[M]+ 567.99811 210.4
[M]- 567.99921 210.4
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.