CID 3005065

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidine-4(1h)-thione, 6-(4-chlorophenyl)-

Structural Information

Molecular Formula
C13H7ClN4S2
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=S)N23)Cl
InChI
InChI=1S/C13H7ClN4S2/c14-8-3-1-7(2-4-8)10-6-20-13-16-11-9(5-15-17-11)12(19)18(10)13/h1-6H,(H,15,17)
InChIKey
JJRAETHZTYXMNJ-UHFFFAOYSA-N
Compound name
12-(4-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.98007 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.98735 165.2
[M+Na]+ 340.96929 183.1
[M-H]- 316.97279 170.3
[M+NH4]+ 336.01389 182.7
[M+K]+ 356.94323 174.3
[M+H-H2O]+ 300.97733 160.5
[M+HCOO]- 362.97827 173.5
[M+CH3COO]- 376.99392 178.3
[M+Na-2H]- 338.95474 166.8
[M]+ 317.97952 173.3
[M]- 317.98062 173.3
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.