CID 3073772

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

Structural Information

Molecular Formula
C13H7BrN4S2
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=S)N23)Br
InChI
InChI=1S/C13H7BrN4S2/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
GCAYKNDJRBTKON-UHFFFAOYSA-N
Compound name
12-(4-bromophenyl)-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

361.92953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.93681 152.6
[M+Na]+ 384.91875 173.2
[M-H]- 360.92225 160.8
[M+NH4]+ 379.96335 171.9
[M+K]+ 400.89269 158.8
[M+H-H2O]+ 344.92679 155.6
[M+HCOO]- 406.92773 164.8
[M+CH3COO]- 420.94338 168.5
[M+Na-2H]- 382.90420 158.0
[M]+ 361.92898 177.4
[M]- 361.93008 177.4
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.