CID 135450286

Brn 4268868

Structural Information

Molecular Formula
C13H8N4OS3
SMILES
C1=CC=C(C=C1)CSC2=NSC3=C2C4=C(S3)C(=O)NN=N4
InChI
InChI=1S/C13H8N4OS3/c18-11-10-9(14-17-15-11)8-12(16-21-13(8)20-10)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15,18)
InChIKey
MGVFOJXCKPPMMC-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-5,7-dithia-4,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.98602 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.99330 164.5
[M+Na]+ 354.97524 179.8
[M+NH4]+ 350.01984 173.5
[M+K]+ 370.94918 170.0
[M-H]- 330.97874 168.0
[M+Na-2H]- 352.96069 170.7
[M]+ 331.98547 169.2
[M]- 331.98657 169.2
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.