CID 15212942

88753-86-0

Structural Information

Molecular Formula
C10H9N3OS2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SC(=N3)C)C
InChI
InChI=1S/C10H9N3OS2/c1-4-5(2)15-8-7(4)9(14)13-10(11-8)16-6(3)12-13/h1-3H3
InChIKey
KPUWBMGWGRFNLN-UHFFFAOYSA-N
Compound name
4,5,11-trimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0187 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02598 150.3
[M+Na]+ 274.00792 168.2
[M-H]- 250.01142 155.1
[M+NH4]+ 269.05252 172.1
[M+K]+ 289.98186 163.0
[M+H-H2O]+ 234.01596 146.5
[M+HCOO]- 296.01690 165.2
[M+CH3COO]- 310.03255 165.5
[M+Na-2H]- 271.99337 151.6
[M]+ 251.01815 161.0
[M]- 251.01925 161.0
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.