PubChemLite - Chembl180113 (C23H20N4O4S4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4

InChI

InChI=1S/C23H20N4O4S4/c1-15-2-4-16(5-3-15)14-19-21(29)27(23(32)34-19)12-10-20(28)25-17-6-8-18(9-7-17)35(30,31)26-22-24-11-13-33-22/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)(H,25,28)/b19-14-

InChIKey

YOYKMQBOLMEHSU-RGEXLXHISA-N

Compound name

3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

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]+	545.04402	228.5
[M+Na]+	567.02596	235.8
[M-H]-	543.02946	235.9
[M+NH4]+	562.07056	234.4
[M+K]+	582.99990	224.5
[M+H-H2O]+	527.03400	223.0
[M+HCOO]-	589.03494	229.4
[M+CH3COO]-	603.05059	233.3
[M+Na-2H]-	565.01141	227.5
[M]+	544.03619	227.9
[M]-	544.03729	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.04402

228.5

[M+Na]+

567.02596

235.8

[M-H]-

543.02946

235.9

[M+NH4]+

562.07056

234.4

[M+K]+

582.99990

224.5

[M+H-H2O]+

527.03400

223.0

[M+HCOO]-

589.03494

229.4

[M+CH3COO]-

603.05059

233.3

[M+Na-2H]-

565.01141

227.5

[M]+

544.03619

227.9

[M]-

544.03729

227.9

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

Chembl180113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe