CID 11835421

4-(4-butoxybenzoyl)-5-(4-fluorophenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C24H22FN3O4S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)F)/O
InChI
InChI=1S/C24H22FN3O4S/c1-3-4-13-32-18-11-7-16(8-12-18)21(29)19-20(15-5-9-17(25)10-6-15)28(23(31)22(19)30)24-27-26-14(2)33-24/h5-12,20,29H,3-4,13H2,1-2H3/b21-19-
InChIKey
DFADTXWYBITVDT-VZCXRCSSSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1315 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.13878 214.6
[M+Na]+ 490.12072 225.8
[M+NH4]+ 485.16532 218.5
[M+K]+ 506.09466 221.3
[M-H]- 466.12422 217.0
[M+Na-2H]- 488.10617 218.9
[M]+ 467.13095 217.0
[M]- 467.13205 217.0
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.