CID 117064983

624726-70-1

Structural Information

Molecular Formula
C34H30N4O3S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\C4=CN(N=C4C5=CC=C(C=C5)C)C6=CC=CC=C6)/S2)C
InChI
InChI=1S/C34H30N4O3S/c1-5-41-33(40)29-23(4)35-34-38(31(29)25-17-13-22(3)14-18-25)32(39)28(42-34)19-26-20-37(27-9-7-6-8-10-27)36-30(26)24-15-11-21(2)12-16-24/h6-20,31H,5H2,1-4H3/b28-19+
InChIKey
VKNDWQCIBRTMDB-TURZUDJPSA-N
Compound name
ethyl (2E)-7-methyl-5-(4-methylphenyl)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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

574.20386 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.21114 241.7
[M+Na]+ 597.19308 260.9
[M+NH4]+ 592.23768 247.4
[M+K]+ 613.16702 252.4
[M-H]- 573.19658 250.5
[M+Na-2H]- 595.17853 252.0
[M]+ 574.20331 247.7
[M]- 574.20441 247.7
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.