PubChemLite - 4-(4-butoxybenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one (C24H22FN3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=CC=C4F)/O

InChI

InChI=1S/C24H22FN3O4S/c1-3-4-13-32-16-11-9-15(10-12-16)21(29)19-20(17-7-5-6-8-18(17)25)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

MFAVXPHWZBGRCM-VZCXRCSSSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	468.13878	210.9
[M+Na]+	490.12072	219.5
[M-H]-	466.12422	218.9
[M+NH4]+	485.16532	218.8
[M+K]+	506.09466	212.5
[M+H-H2O]+	450.12876	201.2
[M+HCOO]-	512.12970	222.5
[M+CH3COO]-	526.14535	230.5
[M+Na-2H]-	488.10617	202.1
[M]+	467.13095	214.2
[M]-	467.13205	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13878

210.9

[M+Na]+

490.12072

219.5

[M-H]-

466.12422

218.9

[M+NH4]+

485.16532

218.8

[M+K]+

506.09466

212.5

[M+H-H2O]+

450.12876

201.2

[M+HCOO]-

512.12970

222.5

[M+CH3COO]-

526.14535

230.5

[M+Na-2H]-

488.10617

202.1

[M]+

467.13095

214.2

[M]-

467.13205

214.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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