PubChemLite - 2-[(5z)-5-[[3-[(4-chlorophenyl)methoxy]-4-[(4-methylsulfonylphenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid (C27H22ClNO7S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)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/C27H22ClNO7S3/c1-39(33,34)21-9-4-18(5-10-21)15-35-22-11-6-19(12-23(22)36-16-17-2-7-20(28)8-3-17)13-24-26(32)29(14-25(30)31)27(37)38-24/h2-13H,14-16H2,1H3,(H,30,31)/b24-13-

InChIKey

IFLCYDOYIHNHMQ-CFRMEGHHSA-N

Compound name

2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]-4-[(4-methylsulfonylphenyl)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]+	604.03198	236.7
[M+Na]+	626.01392	243.1
[M-H]-	602.01742	245.5
[M+NH4]+	621.05852	240.3
[M+K]+	641.98786	234.1
[M+H-H2O]+	586.02196	230.3
[M+HCOO]-	648.02290	235.0
[M+CH3COO]-	662.03855	246.9
[M+Na-2H]-	623.99937	233.3
[M]+	603.02415	243.7
[M]-	603.02525	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.03198

236.7

[M+Na]+

626.01392

243.1

[M-H]-

602.01742

245.5

[M+NH4]+

621.05852

240.3

[M+K]+

641.98786

234.1

[M+H-H2O]+

586.02196

230.3

[M+HCOO]-

648.02290

235.0

[M+CH3COO]-

662.03855

246.9

[M+Na-2H]-

623.99937

233.3

[M]+

603.02415

243.7

[M]-

603.02525

243.7

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-[(4-chlorophenyl)methoxy]-4-[(4-methylsulfonylphenyl)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