CID 718273

8-thia-4,5,6-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Structural Information

Molecular Formula
C9H9N3OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=NNC3=O
InChI
InChI=1S/C9H9N3OS/c13-8-7-5-3-1-2-4-6(5)14-9(7)11-12-10-8/h1-4H2,(H,10,11,13)
InChIKey
GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

207.04663 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 139.5
[M+Na]+ 230.035848 151.3
[M-H]- 206.039354 140.4
[M+NH4]+ 225.080453 158.8
[M+K]+ 246.009788 146.2
[M+H-H2O]+ 190.043890 133.1
[M+HCOO]- 252.044831 153.4
[M+CH3COO]- 266.060481 152.3
[M+Na-2H]- 228.021296 145.2
[M]+ 207.04608142 140.4
[M]- 207.04717858 140.4
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

patents stripe