CID 9579437

(2z)-3-phenyl-2-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylenehydrazono]-5-thioxo-4h-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C28H21N7OS2
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N=C\3/N(C4=C(S3)C(=O)NC(=S)N4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H21N7OS2/c1-18-12-14-19(15-13-18)23-20(17-34(33-23)21-8-4-2-5-9-21)16-29-32-28-35(22-10-6-3-7-11-22)25-24(38-28)26(36)31-27(37)30-25/h2-17H,1H3,(H2,30,31,36,37)/b29-16+,32-28-
InChIKey
GZVXIEIXHOQXES-PTPPVXLUSA-N
Compound name
(2Z)-2-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-5-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

535.1249 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13218 224.6
[M+Na]+ 558.11412 238.3
[M-H]- 534.11762 237.2
[M+NH4]+ 553.15872 229.0
[M+K]+ 574.08806 225.5
[M+H-H2O]+ 518.12216 215.4
[M+HCOO]- 580.12310 237.8
[M+CH3COO]- 594.13875 232.6
[M+Na-2H]- 556.09957 224.0
[M]+ 535.12435 228.7
[M]- 535.12545 228.7
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.