CID 16429164

Allyl 2-[2-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C26H19Cl2FN2O5S
SMILES
CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC(=C(C=C4)Cl)Cl)/O)F
InChI
InChI=1S/C26H19Cl2FN2O5S/c1-4-9-36-25(35)23-13(3)30-26(37-23)31-20(14-7-8-16(27)17(28)10-14)19(22(33)24(31)34)21(32)15-6-5-12(2)18(29)11-15/h4-8,10-11,20,32H,1,9H2,2-3H3/b21-19-
InChIKey
KTYKKNBXBQIECK-VZCXRCSSSA-N
Compound name
prop-2-enyl 2-[(3Z)-2-(3,4-dichlorophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.0376 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.04488 228.1
[M+Na]+ 583.02682 238.6
[M-H]- 559.03032 237.5
[M+NH4]+ 578.07142 235.5
[M+K]+ 599.00076 230.4
[M+H-H2O]+ 543.03486 220.9
[M+HCOO]- 605.03580 230.3
[M+CH3COO]- 619.05145 245.5
[M+Na-2H]- 581.01227 215.5
[M]+ 560.03705 235.8
[M]- 560.03815 235.8
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.