CID 3066557

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

Structural Information

Molecular Formula
C17H9N3OS2
SMILES
C1=CC=C(C=C1)C2=NN3C(=O)C4=C(C5=CC=CC=C5S4)N=C3S2
InChI
InChI=1S/C17H9N3OS2/c21-16-14-13(11-8-4-5-9-12(11)22-14)18-17-20(16)19-15(23-17)10-6-2-1-3-7-10/h1-9H
InChIKey
UOHQFRHRRKHEAD-UHFFFAOYSA-N
Compound name
13-phenyl-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

335.0187 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.02598 172.2
[M+Na]+ 358.00792 189.3
[M-H]- 334.01142 180.5
[M+NH4]+ 353.05252 190.7
[M+K]+ 373.98186 181.9
[M+H-H2O]+ 318.01596 167.0
[M+HCOO]- 380.01690 186.7
[M+CH3COO]- 394.03255 185.7
[M+Na-2H]- 355.99337 176.3
[M]+ 335.01815 181.5
[M]- 335.01925 181.5
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.