CID 16428942

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

Structural Information

Molecular Formula
C25H25N3O4S
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)C)/O
InChI
InChI=1S/C25H25N3O4S/c1-4-5-14-32-19-12-10-18(11-13-19)22(29)20-21(17-8-6-15(2)7-9-17)28(24(31)23(20)30)25-27-26-16(3)33-25/h6-13,21,29H,4-5,14H2,1-3H3/b22-20-
InChIKey
OSSGYWZIKCWRAK-XDOYNYLZSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-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

463.1566 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.16388 212.7
[M+Na]+ 486.14582 220.8
[M-H]- 462.14932 221.8
[M+NH4]+ 481.19042 220.7
[M+K]+ 502.11976 214.1
[M+H-H2O]+ 446.15386 203.8
[M+HCOO]- 508.15480 225.0
[M+CH3COO]- 522.17045 230.8
[M+Na-2H]- 484.13127 203.9
[M]+ 463.15605 217.2
[M]- 463.15715 217.2
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.