CID 16428948

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

Structural Information

Molecular Formula
C24H22ClN3O4S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC(=CC=C4)Cl)/O
InChI
InChI=1S/C24H22ClN3O4S/c1-3-4-12-32-18-10-8-15(9-11-18)21(29)19-20(16-6-5-7-17(25)13-16)28(23(31)22(19)30)24-27-26-14(2)33-24/h5-11,13,20,29H,3-4,12H2,1-2H3/b21-19-
InChIKey
CUSMWMBWDVULKO-VZCXRCSSSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-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

483.10196 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.10924 215.4
[M+Na]+ 506.09118 224.5
[M-H]- 482.09468 224.6
[M+NH4]+ 501.13578 223.5
[M+K]+ 522.06512 216.9
[M+H-H2O]+ 466.09922 206.8
[M+HCOO]- 528.10016 223.4
[M+CH3COO]- 542.11581 223.5
[M+Na-2H]- 504.07663 206.6
[M]+ 483.10141 221.6
[M]- 483.10251 221.6
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.