CID 3126705

324566-04-3

Structural Information

Molecular Formula
C27H22ClN3O4S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC=C)/S2)C
InChI
InChI=1S/C27H22ClN3O4S/c1-4-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-5-2)15(3)29-27(31)36-23/h4,6-13,22H,1,5,14H2,2-3H3/b23-21-
InChIKey
IYECHNDSEUQVLR-LNVKXUELSA-N
Compound name
ethyl (2Z)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1019 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.10918 225.2
[M+Na]+ 542.09112 241.1
[M+NH4]+ 537.13572 231.0
[M+K]+ 558.06506 233.7
[M-H]- 518.09462 229.2
[M+Na-2H]- 540.07657 229.2
[M]+ 519.10135 229.3
[M]- 519.10245 229.3
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.