PubChemLite - Chembl182398 (C27H20F3NO5S2)

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)C(F)(F)F

InChI

InChI=1S/C27H20F3NO5S2/c28-27(29,30)20-9-6-18(7-10-20)16-36-22-12-19(8-11-21(22)35-15-17-4-2-1-3-5-17)13-23-25(34)31(14-24(32)33)26(37)38-23/h1-13H,14-16H2,(H,32,33)/b23-13-

InChIKey

OJBDRKMMPMCIEA-QRVIBDJDSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-phenylmethoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-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]+	560.08078	228.5
[M+Na]+	582.06272	234.9
[M-H]-	558.06622	233.9
[M+NH4]+	577.10732	232.8
[M+K]+	598.03666	226.1
[M+H-H2O]+	542.07076	217.2
[M+HCOO]-	604.07170	232.4
[M+CH3COO]-	618.08735	242.6
[M+Na-2H]-	580.04817	222.1
[M]+	559.07295	229.4
[M]-	559.07405	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.08078

228.5

[M+Na]+

582.06272

234.9

[M-H]-

558.06622

233.9

[M+NH4]+

577.10732

232.8

[M+K]+

598.03666

226.1

[M+H-H2O]+

542.07076

217.2

[M+HCOO]-

604.07170

232.4

[M+CH3COO]-

618.08735

242.6

[M+Na-2H]-

580.04817

222.1

[M]+

559.07295

229.4

[M]-

559.07405

229.4

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

Chembl182398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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