CID 250016

13617-04-4

Structural Information

Molecular Formula
C8H4N4O2S2
SMILES
C1=NNC(=O)C2=C1SC3=C(S2)C=NNC3=O
InChI
InChI=1S/C8H4N4O2S2/c13-7-5-3(1-9-11-7)15-6-4(16-5)2-10-12-8(6)14/h1-2H,(H,11,13)(H,12,14)
InChIKey
PJDYCMFGNTUVHP-UHFFFAOYSA-N
Compound name
2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,13-tetraene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.97757 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98485 144.5
[M+Na]+ 274.96679 157.1
[M-H]- 250.97029 142.4
[M+NH4]+ 270.01139 158.1
[M+K]+ 290.94073 149.3
[M+H-H2O]+ 234.97483 138.7
[M+HCOO]- 296.97577 150.2
[M+CH3COO]- 310.99142 155.2
[M+Na-2H]- 272.95224 151.4
[M]+ 251.97702 144.9
[M]- 251.97812 144.9
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

No patent data available for this compound.