PubChemLite - Chembl362647 (C26H20ClNO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H20ClNO5S2/c27-20-9-6-18(7-10-20)16-33-22-12-19(8-11-21(22)32-15-17-4-2-1-3-5-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-

InChIKey

BUKWYMJPNLNARH-QRVIBDJDSA-N

Compound name

2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	526.05438	221.4
[M+Na]+	548.03632	228.7
[M-H]-	524.03982	231.3
[M+NH4]+	543.08092	228.4
[M+K]+	564.01026	219.9
[M+H-H2O]+	508.04436	213.6
[M+HCOO]-	570.04530	225.9
[M+CH3COO]-	584.06095	235.8
[M+Na-2H]-	546.02177	215.4
[M]+	525.04655	227.6
[M]-	525.04765	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.05438

221.4

[M+Na]+

548.03632

228.7

[M-H]-

524.03982

231.3

[M+NH4]+

543.08092

228.4

[M+K]+

564.01026

219.9

[M+H-H2O]+

508.04436

213.6

[M+HCOO]-

570.04530

225.9

[M+CH3COO]-

584.06095

235.8

[M+Na-2H]-

546.02177

215.4

[M]+

525.04655

227.6

[M]-

525.04765

227.6

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

Chembl362647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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