CID 54691337

Nsc698128

Structural Information

Molecular Formula
C13H11BrN4O5S2
SMILES
CN1C(=O)CN(C1=S)NC(=O)C2=C(C3=C(C=C(C=C3)Br)S(=O)(=O)N2)O
InChI
InChI=1S/C13H11BrN4O5S2/c1-17-9(19)5-18(13(17)24)15-12(21)10-11(20)7-3-2-6(14)4-8(7)25(22,23)16-10/h2-4,16,20H,5H2,1H3,(H,15,21)
InChIKey
SOPVBQVWMZTLEQ-UHFFFAOYSA-N
Compound name
7-bromo-4-hydroxy-N-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.93542 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.94270 164.8
[M+Na]+ 468.92464 177.9
[M-H]- 444.92814 169.0
[M+NH4]+ 463.96924 178.5
[M+K]+ 484.89858 163.6
[M+H-H2O]+ 428.93268 166.7
[M+HCOO]- 490.93362 169.3
[M+CH3COO]- 504.94927 217.9
[M+Na-2H]- 466.91009 168.0
[M]+ 445.93487 184.7
[M]- 445.93597 184.7
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.