CID 3279110

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

Structural Information

Molecular Formula
C24H22BrN3O4S
SMILES
CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)Br)O
InChI
InChI=1S/C24H22BrN3O4S/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
InChIKey
NXPSSHYSHMAHMK-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-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

527.05145 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.05873 213.6
[M+Na]+ 550.04067 216.3
[M+NH4]+ 545.08527 215.0
[M+K]+ 566.01461 217.4
[M-H]- 526.04417 215.6
[M+Na-2H]- 548.02612 215.3
[M]+ 527.05090 213.6
[M]- 527.05200 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.