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 244.0
[M+Na]+ 615.14952 255.9
[M-H]- 591.15302 257.4
[M+NH4]+ 610.19412 247.7
[M+K]+ 631.12346 246.0
[M+H-H2O]+ 575.15756 234.6
[M+HCOO]- 637.15850 253.9
[M+CH3COO]- 651.17415 251.0
[M+Na-2H]- 613.13497 237.6
[M]+ 592.15975 252.9
[M]- 592.16085 252.9
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.