PubChemLite - 2-[(5z)-5-[[3-benzyloxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid (C27H20F3NO6S2)

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)OC(F)(F)F

InChI

InChI=1S/C27H20F3NO6S2/c28-27(29,30)37-20-9-6-18(7-10-20)16-35-21-11-8-19(12-22(21)36-15-17-4-2-1-3-5-17)13-23-25(34)31(14-24(32)33)26(38)39-23/h1-13H,14-16H2,(H,32,33)/b23-13-

InChIKey

QBKDSAYHKBXKQL-QRVIBDJDSA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[[4-(trifluoromethoxy)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]+	576.07568	231.2
[M+Na]+	598.05762	237.1
[M-H]-	574.06112	236.5
[M+NH4]+	593.10222	234.7
[M+K]+	614.03156	229.1
[M+H-H2O]+	558.06566	219.8
[M+HCOO]-	620.06660	235.2
[M+CH3COO]-	634.08225	244.7
[M+Na-2H]-	596.04307	225.4
[M]+	575.06785	233.4
[M]-	575.06895	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.07568

231.2

[M+Na]+

598.05762

237.1

[M-H]-

574.06112

236.5

[M+NH4]+

593.10222

234.7

[M+K]+

614.03156

229.1

[M+H-H2O]+

558.06566

219.8

[M+HCOO]-

620.06660

235.2

[M+CH3COO]-

634.08225

244.7

[M+Na-2H]-

596.04307

225.4

[M]+

575.06785

233.4

[M]-

575.06895

233.4

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

2-[(5z)-5-[[3-benzyloxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe