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 190.3
[M+Na]+ 464.03838 195.4
[M-H]- 440.04188 194.7
[M+NH4]+ 459.08298 193.0
[M+K]+ 480.01232 180.5
[M+H-H2O]+ 424.04642 187.4
[M+HCOO]- 486.04736 203.0
[M+CH3COO]- 500.06301 214.4
[M+Na-2H]- 462.02383 202.5
[M]+ 441.04861 185.1
[M]- 441.04971 185.1
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.