CID 9579430

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

Structural Information

Molecular Formula
C29H22N6OS3
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N3C(=O)C4=C(NC3=S)N(C(=S)S4)C5=CC=C(C=C5)C)C6=CC=CC=C6
InChI
InChI=1S/C29H22N6OS3/c1-18-8-12-20(13-9-18)24-21(17-33(32-24)22-6-4-3-5-7-22)16-30-35-27(36)25-26(31-28(35)37)34(29(38)39-25)23-14-10-19(2)11-15-23/h3-17H,1-2H3,(H,31,37)/b30-16+
InChIKey
NXLKQRMIYXHKPZ-OKCVXOCRSA-N
Compound name
3-(4-methylphenyl)-6-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-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

566.10175 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.10903 232.3
[M+Na]+ 589.09097 248.3
[M-H]- 565.09447 244.4
[M+NH4]+ 584.13557 236.8
[M+K]+ 605.06491 234.4
[M+H-H2O]+ 549.09901 225.5
[M+HCOO]- 611.09995 239.5
[M+CH3COO]- 625.11560 240.0
[M+Na-2H]- 587.07642 228.7
[M]+ 566.10120 237.9
[M]- 566.10230 237.9
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.