PubChemLite - Chembl360702 (C26H19F2NO5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H19F2NO5S2/c27-19-8-6-18(10-20(19)28)15-33-21-9-7-17(11-22(21)34-14-16-4-2-1-3-5-16)12-23-25(32)29(13-24(30)31)26(35)36-23/h1-12H,13-15H2,(H,30,31)/b23-12-

InChIKey

ICNYEXXENSBATD-FMCGGJTJSA-N

Compound name

2-[(5Z)-5-[[4-[(3,4-difluorophenyl)methoxy]-3-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]+	528.07454	220.8
[M+Na]+	550.05648	228.3
[M-H]-	526.05998	227.9
[M+NH4]+	545.10108	226.7
[M+K]+	566.03042	219.3
[M+H-H2O]+	510.06452	210.4
[M+HCOO]-	572.06546	227.4
[M+CH3COO]-	586.08111	238.8
[M+Na-2H]-	548.04193	213.4
[M]+	527.06671	223.4
[M]-	527.06781	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.07454

220.8

[M+Na]+

550.05648

228.3

[M-H]-

526.05998

227.9

[M+NH4]+

545.10108

226.7

[M+K]+

566.03042

219.3

[M+H-H2O]+

510.06452

210.4

[M+HCOO]-

572.06546

227.4

[M+CH3COO]-

586.08111

238.8

[M+Na-2H]-

548.04193

213.4

[M]+

527.06671

223.4

[M]-

527.06781

223.4

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

Chembl360702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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