CID 135600381

Brn 5180659

Structural Information

Molecular Formula
C17H11N7O6S
SMILES
C1=CC(=CC=C1C2=C(N=C3C(=N2)C(=NS(=O)(=O)N3)N)C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H11N7O6S/c18-16-15-17(22-31(29,30)21-16)20-14(10-3-7-12(8-4-10)24(27)28)13(19-15)9-1-5-11(6-2-9)23(25)26/h1-8H,(H2,18,21)(H,20,22)
InChIKey
LQKYTNQNZWBUTG-UHFFFAOYSA-N
Compound name
6,7-bis(4-nitrophenyl)-2,2-dioxo-1H-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.04916 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05644 188.8
[M+Na]+ 464.03838 203.6
[M+NH4]+ 459.08298 194.0
[M+K]+ 480.01232 200.4
[M-H]- 440.04188 194.5
[M+Na-2H]- 462.02383 197.6
[M]+ 441.04861 192.6
[M]- 441.04971 192.6
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.