CID 384943

2-(4-chlorophenyl)-7-phenyl-3h,9h-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one

Structural Information

Molecular Formula
C20H12ClN3OS2
SMILES
C1C(=NN2C(=O)C3=C(N=C2S1)SC(=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C20H12ClN3OS2/c21-14-8-6-12(7-9-14)16-11-26-20-22-18-15(19(25)24(20)23-16)10-17(27-18)13-4-2-1-3-5-13/h1-10H,11H2
InChIKey
ZIZDSYFEWBHIIK-UHFFFAOYSA-N
Compound name
12-(4-chlorophenyl)-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.01102 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.01830 189.1
[M+Na]+ 432.00024 203.7
[M-H]- 408.00374 197.7
[M+NH4]+ 427.04484 201.9
[M+K]+ 447.97418 194.2
[M+H-H2O]+ 392.00828 181.5
[M+HCOO]- 454.00922 195.5
[M+CH3COO]- 468.02487 199.8
[M+Na-2H]- 429.98569 191.5
[M]+ 409.01047 195.9
[M]- 409.01157 195.9
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.