CID 2813730

Ccg-237982

Structural Information

Molecular Formula
C21H16N6S3
SMILES
CC1=NC2=C(C(=N1)SC3=NN=C(N3C)C4=CC=CC=C4)SC(=S)N2C5=CC=CC=C5
InChI
InChI=1S/C21H16N6S3/c1-13-22-18-16(29-21(28)27(18)15-11-7-4-8-12-15)19(23-13)30-20-25-24-17(26(20)2)14-9-5-3-6-10-14/h3-12H,1-2H3
InChIKey
VBGHZVSQWJVECB-UHFFFAOYSA-N
Compound name
5-methyl-7-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

448.05984 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06712 197.9
[M+Na]+ 471.04906 215.2
[M-H]- 447.05256 206.3
[M+NH4]+ 466.09366 206.6
[M+K]+ 487.02300 203.8
[M+H-H2O]+ 431.05710 192.1
[M+HCOO]- 493.05804 204.2
[M+CH3COO]- 507.07369 207.8
[M+Na-2H]- 469.03451 195.1
[M]+ 448.05929 204.3
[M]- 448.06039 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.