CID 5896660

617698-01-8

Structural Information

Molecular Formula
C26H23FN2O5S
SMILES
CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC=C(C=C4)C)C
InChI
InChI=1S/C26H23FN2O5S/c1-5-34-25(33)23-15(4)28-26(35-23)29-20(16-9-6-13(2)7-10-16)19(22(31)24(29)32)21(30)17-11-8-14(3)18(27)12-17/h6-12,20,30H,5H2,1-4H3/b21-19+
InChIKey
JUPHZYDLYPNDIJ-XUTLUUPISA-N
Compound name
ethyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-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

494.13116 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13844 217.3
[M+Na]+ 517.12038 226.1
[M-H]- 493.12388 227.0
[M+NH4]+ 512.16498 225.6
[M+K]+ 533.09432 219.9
[M+H-H2O]+ 477.12842 208.9
[M+HCOO]- 539.12936 228.7
[M+CH3COO]- 553.14501 238.2
[M+Na-2H]- 515.10583 206.0
[M]+ 494.13061 221.8
[M]- 494.13171 221.8
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.