CID 135450285

Brn 4262848

Structural Information

Molecular Formula
C9H8N4OS3
SMILES
CCCSC1=NSC2=C1C3=C(S2)C(=O)NN=N3
InChI
InChI=1S/C9H8N4OS3/c1-2-3-15-8-4-5-6(7(14)11-13-10-5)16-9(4)17-12-8/h2-3H2,1H3,(H,10,11,14)
InChIKey
CPMVLRFHZQKGSP-UHFFFAOYSA-N
Compound name
3-propylsulfanyl-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

283.98602 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.99330 153.0
[M+Na]+ 306.97524 169.8
[M-H]- 282.97874 154.1
[M+NH4]+ 302.01984 171.1
[M+K]+ 322.94918 162.7
[M+H-H2O]+ 266.98328 150.0
[M+HCOO]- 328.98422 160.5
[M+CH3COO]- 342.99987 165.7
[M+Na-2H]- 304.96069 154.8
[M]+ 283.98547 160.9
[M]- 283.98657 160.9
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.