CID 3066556

5h-(1)benzothieno(3,2-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one, 2-(ethylthio)-

Structural Information

Molecular Formula
C13H9N3OS3
SMILES
CCSC1=NN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2S1
InChI
InChI=1S/C13H9N3OS3/c1-2-18-13-15-16-11(17)10-9(14-12(16)20-13)7-5-3-4-6-8(7)19-10/h3-6H,2H2,1H3
InChIKey
CSQVMIWQCOYLRF-UHFFFAOYSA-N
Compound name
13-ethylsulfanyl-8,14-dithia-11,12,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.99078 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.99806 164.3
[M+Na]+ 341.98000 181.8
[M-H]- 317.98350 168.7
[M+NH4]+ 337.02460 184.0
[M+K]+ 357.95394 174.7
[M+H-H2O]+ 301.98804 161.5
[M+HCOO]- 363.98898 173.1
[M+CH3COO]- 378.00463 177.4
[M+Na-2H]- 339.96545 167.6
[M]+ 318.99023 174.5
[M]- 318.99133 174.5
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.