CID 22303777

483276-20-6

Structural Information

Molecular Formula
C34H30N4O4S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)/C(=C\C4=CN(N=C4C5=CC=C(C=C5)C)C6=CC=CC=C6)/S2)C
InChI
InChI=1S/C34H30N4O4S/c1-5-42-33(40)29-22(3)35-34-38(31(29)24-15-17-27(41-4)18-16-24)32(39)28(43-34)19-25-20-37(26-9-7-6-8-10-26)36-30(25)23-13-11-21(2)12-14-23/h6-20,31H,5H2,1-4H3/b28-19+
InChIKey
HVLWAZLQDZHWJU-TURZUDJPSA-N
Compound name
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-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

590.1988 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.20608 247.5
[M+Na]+ 613.18802 258.3
[M-H]- 589.19152 261.4
[M+NH4]+ 608.23262 250.2
[M+K]+ 629.16196 249.7
[M+H-H2O]+ 573.19606 235.8
[M+HCOO]- 635.19700 261.1
[M+CH3COO]- 649.21265 254.5
[M+Na-2H]- 611.17347 240.3
[M]+ 590.19825 257.0
[M]- 590.19935 257.0
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.