CID 2815146

Ns00017890

Structural Information

Molecular Formula
C22H16N6S3
SMILES
C=CCN1C2=C(C(=NC=N2)SC3=NN=C(N3C4=CC=CC=C4)C5=CC=CC=C5)SC1=S
InChI
InChI=1S/C22H16N6S3/c1-2-13-27-19-17(30-22(27)29)20(24-14-23-19)31-21-26-25-18(15-9-5-3-6-10-15)28(21)16-11-7-4-8-12-16/h2-12,14H,1,13H2
InChIKey
HTUYTFMJEKUYCL-UHFFFAOYSA-N
Compound name
7-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

460.05984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.06712 200.8
[M+Na]+ 483.04906 217.3
[M-H]- 459.05256 208.7
[M+NH4]+ 478.09366 208.7
[M+K]+ 499.02300 205.3
[M+H-H2O]+ 443.05710 194.6
[M+HCOO]- 505.05804 207.0
[M+CH3COO]- 519.07369 210.1
[M+Na-2H]- 481.03451 198.3
[M]+ 460.05929 206.4
[M]- 460.06039 206.4
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.