PubChemLite - 609795-70-2 (C24H21Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC(=C(C=C4)Cl)Cl)O

InChI

InChI=1S/C24H21Cl2N3O4S/c1-3-4-11-33-16-8-5-14(6-9-16)21(30)19-20(15-7-10-17(25)18(26)12-15)29(23(32)22(19)31)24-28-27-13(2)34-24/h5-10,12,20,30H,3-4,11H2,1-2H3

InChIKey

FFCMENGTIGKLKJ-UHFFFAOYSA-N

Compound name

4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-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]+	518.07028	220.9
[M+Na]+	540.05222	230.9
[M-H]-	516.05572	229.8
[M+NH4]+	535.09682	228.5
[M+K]+	556.02616	222.9
[M+H-H2O]+	500.06026	212.8
[M+HCOO]-	562.06120	223.8
[M+CH3COO]-	576.07685	228.5
[M+Na-2H]-	538.03767	211.0
[M]+	517.06245	228.6
[M]-	517.06355	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.07028

220.9

[M+Na]+

540.05222

230.9

[M-H]-

516.05572

229.8

[M+NH4]+

535.09682

228.5

[M+K]+

556.02616

222.9

[M+H-H2O]+

500.06026

212.8

[M+HCOO]-

562.06120

223.8

[M+CH3COO]-

576.07685

228.5

[M+Na-2H]-

538.03767

211.0

[M]+

517.06245

228.6

[M]-

517.06355

228.6

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

609795-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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