CID 5905212

618072-58-5

Structural Information

Molecular Formula
C25H21FN2O6S
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=CC=C4)OC)/O)F
InChI
InChI=1S/C25H21FN2O6S/c1-12-8-9-15(11-17(12)26)20(29)18-19(14-6-5-7-16(10-14)33-3)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4/h5-11,19,29H,1-4H3/b20-18+
InChIKey
IHGZXDLIFWYTKP-CZIZESTLSA-N
Compound name
methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-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

496.11044 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11772 221.5
[M+Na]+ 519.09966 231.9
[M+NH4]+ 514.14426 224.4
[M+K]+ 535.07360 229.0
[M-H]- 495.10316 223.4
[M+Na-2H]- 517.08511 224.3
[M]+ 496.10989 223.5
[M]- 496.11099 223.5
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.