CID 9579438

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

Structural Information

Molecular Formula
C29H23N7OS2
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=C(C=C5)C)C6=CC=CC=C6
InChI
InChI=1S/C29H23N7OS2/c1-18-8-12-20(13-9-18)24-21(17-35(34-24)22-6-4-3-5-7-22)16-30-33-29-36(23-14-10-19(2)11-15-23)26-25(39-29)27(37)32-28(38)31-26/h3-17H,1-2H3,(H2,31,32,37,38)/b30-16+,33-29-
InChIKey
IISNPZFGKNETLQ-RDPRJGSZSA-N
Compound name
(2Z)-3-(4-methylphenyl)-2-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-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

549.14056 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.14784 230.0
[M+Na]+ 572.12978 243.9
[M-H]- 548.13328 242.8
[M+NH4]+ 567.17438 234.1
[M+K]+ 588.10372 231.0
[M+H-H2O]+ 532.13782 220.9
[M+HCOO]- 594.13876 242.8
[M+CH3COO]- 608.15441 237.8
[M+Na-2H]- 570.11523 228.3
[M]+ 549.14001 234.9
[M]- 549.14111 234.9
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.