CID 9579429

3-phenyl-6-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methyleneamino]-2,5-dithioxo-4h-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C28H20N6OS3
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N3C(=O)C4=C(NC3=S)N(C(=S)S4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H20N6OS3/c1-18-12-14-19(15-13-18)23-20(17-32(31-23)21-8-4-2-5-9-21)16-29-34-26(35)24-25(30-27(34)36)33(28(37)38-24)22-10-6-3-7-11-22/h2-17H,1H3,(H,30,36)/b29-16+
InChIKey
QHLKLSODAUFWDB-MUFRIFMGSA-N
Compound name
6-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.08606 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.09334 227.7
[M+Na]+ 575.07528 243.6
[M-H]- 551.07878 239.7
[M+NH4]+ 570.11988 232.6
[M+K]+ 591.04922 229.9
[M+H-H2O]+ 535.08332 220.9
[M+HCOO]- 597.08426 235.3
[M+CH3COO]- 611.09991 235.6
[M+Na-2H]- 573.06073 225.1
[M]+ 552.08551 232.6
[M]- 552.08661 232.6
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.