N-(3-chlorophenyl)-2-{(3z)-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetamide (C26H17ClFN3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)/C(=O)N2CC(=O)NC5=CC(=CC=C5)Cl

InChI

InChI=1S/C26H17ClFN3O3S2/c27-16-4-3-5-18(12-16)29-21(32)14-30-20-7-2-1-6-19(20)22(24(30)33)23-25(34)31(26(35)36-23)13-15-8-10-17(28)11-9-15/h1-12H,13-14H2,(H,29,32)/b23-22-

InChIKey

RZFUXYQUBWYDKC-FCQUAONHSA-N

Compound name

N-(3-chlorophenyl)-2-[(3Z)-3-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

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]+	538.045676	226.9
[M+Na]+	560.027618	237.0
[M-H]-	536.031124	237.3
[M+NH4]+	555.072223	236.0
[M+K]+	576.001558	227.2
[M+H-H2O]+	520.035660	219.6
[M+HCOO]-	582.036601	230.7
[M+CH3COO]-	596.052251	234.2
[M+Na-2H]-	558.013066	219.1
[M]+	537.03785142	230.5
[M]-	537.03894858	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.045676

226.9

[M+Na]+

560.027618

237.0

[M-H]-

536.031124

237.3

[M+NH4]+

555.072223

236.0

[M+K]+

576.001558

227.2

[M+H-H2O]+

520.035660

219.6

[M+HCOO]-

582.036601

230.7

[M+CH3COO]-

596.052251

234.2

[M+Na-2H]-

558.013066

219.1

[M]+

537.03785142

230.5

[M]-

537.03894858

230.5

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

N-(3-chlorophenyl)-2-{(3z)-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe