CID 3000838

Pyrido[[?]:[?]]thieno[[?]]triazine-4-thiol

Structural Information

Molecular Formula
C8H4N4S2
SMILES
C1=CC2=C(N=C1)SC3=C2NN=NC3=S
InChI
InChI=1S/C8H4N4S2/c13-7-6-5(10-12-11-7)4-2-1-3-9-8(4)14-6/h1-3H,(H,10,11,13)
InChIKey
QTBQSNLOKIHTNE-UHFFFAOYSA-N
Compound name
8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

219.98773 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.99501 138.1
[M+Na]+ 242.97695 153.5
[M-H]- 218.98045 138.6
[M+NH4]+ 238.02155 156.3
[M+K]+ 258.95089 146.4
[M+H-H2O]+ 202.98499 132.9
[M+HCOO]- 264.98593 148.7
[M+CH3COO]- 279.00158 151.3
[M+Na-2H]- 240.96240 144.1
[M]+ 219.98718 141.8
[M]- 219.98828 141.8
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.