CID 5912278

617698-27-8

Structural Information

Molecular Formula
C23H18FN3O5S
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=CN=CC=C4)/O)F
InChI
InChI=1S/C23H18FN3O5S/c1-11-6-7-13(9-15(11)24)18(28)16-17(14-5-4-8-25-10-14)27(21(30)19(16)29)23-26-12(2)20(33-23)22(31)32-3/h4-10,17,28H,1-3H3/b18-16+
InChIKey
XXFVLQZFJFEKDR-FBMGVBCBSA-N
Compound name
methyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.09512 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.10240 212.8
[M+Na]+ 490.08434 223.7
[M+NH4]+ 485.12894 215.9
[M+K]+ 506.05828 220.9
[M-H]- 466.08784 214.5
[M+Na-2H]- 488.06979 216.4
[M]+ 467.09457 214.9
[M]- 467.09567 214.9
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.