PubChemLite - Chembl181903 (C26H17F4NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)OCC3=C(C=C(C=C3)F)F)OCC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C26H17F4NO5S2/c27-17-4-2-15(19(29)9-17)12-35-21-6-1-14(8-23-25(34)31(11-24(32)33)26(37)38-23)7-22(21)36-13-16-3-5-18(28)10-20(16)30/h1-10H,11-13H2,(H,32,33)/b23-8-

InChIKey

XTFYPIJXZLFEAR-NYAPKIOYSA-N

Compound name

2-[(5Z)-5-[[3,4-bis[(2,4-difluorophenyl)methoxy]phenyl]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]+	564.05568	225.4
[M+Na]+	586.03762	234.1
[M-H]-	562.04112	230.3
[M+NH4]+	581.08222	230.1
[M+K]+	602.01156	224.4
[M+H-H2O]+	546.04566	213.4
[M+HCOO]-	608.04660	229.7
[M+CH3COO]-	622.06225	246.4
[M+Na-2H]-	584.02307	215.8
[M]+	563.04785	226.9
[M]-	563.04895	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.05568

225.4

[M+Na]+

586.03762

234.1

[M-H]-

562.04112

230.3

[M+NH4]+

581.08222

230.1

[M+K]+

602.01156

224.4

[M+H-H2O]+

546.04566

213.4

[M+HCOO]-

608.04660

229.7

[M+CH3COO]-

622.06225

246.4

[M+Na-2H]-

584.02307

215.8

[M]+

563.04785

226.9

[M]-

563.04895

226.9

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

Chembl181903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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