CID 5843815

623935-41-1

Structural Information

Molecular Formula
C33H28N4O3S2
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C/C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)/S2)C
InChI
InChI=1S/C33H28N4O3S2/c1-4-40-32(39)28-21(2)34-33-37(30(28)23-15-17-26(41-3)18-16-23)31(38)27(42-33)19-24-20-36(25-13-9-6-10-14-25)35-29(24)22-11-7-5-8-12-22/h5-20,30H,4H2,1-3H3/b27-19-
InChIKey
AGHMFVLZCNJEGI-DIBXZPPDSA-N
Compound name
ethyl (2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1603 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16758 238.3
[M+Na]+ 615.14952 256.8
[M+NH4]+ 610.19412 244.5
[M+K]+ 631.12346 246.4
[M-H]- 591.15302 247.1
[M+Na-2H]- 613.13497 248.8
[M]+ 592.15975 244.7
[M]- 592.16085 244.7
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.