4-(4-butoxybenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one (C26H27N3O5S)

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=C(C=C4)OCC)/O

InChI

InChI=1S/C26H27N3O5S/c1-4-6-15-34-20-13-9-18(10-14-20)23(30)21-22(17-7-11-19(12-8-17)33-5-2)29(25(32)24(21)31)26-28-27-16(3)35-26/h7-14,22,30H,4-6,15H2,1-3H3/b23-21-

InChIKey

FWGTXFVOJPLMCU-LNVKXUELSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-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]+	494.174416	219.1
[M+Na]+	516.156358	226.2
[M-H]-	492.159864	228.0
[M+NH4]+	511.200963	225.7
[M+K]+	532.130298	220.2
[M+H-H2O]+	476.164400	209.9
[M+HCOO]-	538.165341	231.2
[M+CH3COO]-	552.180991	235.8
[M+Na-2H]-	514.141806	210.2
[M]+	493.16659142	225.2
[M]-	493.16768858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.174416

219.1

[M+Na]+

516.156358

226.2

[M-H]-

492.159864

228.0

[M+NH4]+

511.200963

225.7

[M+K]+

532.130298

220.2

[M+H-H2O]+

476.164400

209.9

[M+HCOO]-

538.165341

231.2

[M+CH3COO]-

552.180991

235.8

[M+Na-2H]-

514.141806

210.2

[M]+

493.16659142

225.2

[M]-

493.16768858

225.2

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-(4-ethoxyphenyl)-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

Literature stripe

Patent stripe