CID 10380871

8h-(1,3,4)thiadiazolo(3,2-a)thieno(2,3-d)pyrimidin-8-one, 6,7-dimethyl-2-phenyl-

Structural Information

Molecular Formula
C15H11N3OS2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SC(=N3)C4=CC=CC=C4)C
InChI
InChI=1S/C15H11N3OS2/c1-8-9(2)20-13-11(8)14(19)18-15(16-13)21-12(17-18)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
UKHPNHWFFJSQFS-UHFFFAOYSA-N
Compound name
4,5-dimethyl-11-phenyl-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

313.03436 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04164 168.2
[M+Na]+ 336.02358 185.6
[M-H]- 312.02708 176.0
[M+NH4]+ 331.06818 187.2
[M+K]+ 351.99752 178.7
[M+H-H2O]+ 296.03162 163.2
[M+HCOO]- 358.03256 183.2
[M+CH3COO]- 372.04821 182.3
[M+Na-2H]- 334.00903 169.4
[M]+ 313.03381 178.2
[M]- 313.03491 178.2
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.