PubChemLite - Chembl183594 (C27H22ClNO5S2)

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)OCCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H22ClNO5S2/c28-21-9-6-18(7-10-21)12-13-33-22-11-8-20(14-23(22)34-17-19-4-2-1-3-5-19)15-24-26(32)29(16-25(30)31)27(35)36-24/h1-11,14-15H,12-13,16-17H2,(H,30,31)/b24-15-

InChIKey

SSKLGZLYOABIDO-IWIPYMOSSA-N

Compound name

2-[(5Z)-5-[[4-[2-(4-chlorophenyl)ethoxy]-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]+	540.07008	225.2
[M+Na]+	562.05202	232.1
[M-H]-	538.05552	234.9
[M+NH4]+	557.09662	231.6
[M+K]+	578.02596	223.1
[M+H-H2O]+	522.06006	217.3
[M+HCOO]-	584.06100	229.4
[M+CH3COO]-	598.07665	238.6
[M+Na-2H]-	560.03747	218.9
[M]+	539.06225	231.8
[M]-	539.06335	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.07008

225.2

[M+Na]+

562.05202

232.1

[M-H]-

538.05552

234.9

[M+NH4]+

557.09662

231.6

[M+K]+

578.02596

223.1

[M+H-H2O]+

522.06006

217.3

[M+HCOO]-

584.06100

229.4

[M+CH3COO]-

598.07665

238.6

[M+Na-2H]-

560.03747

218.9

[M]+

539.06225

231.8

[M]-

539.06335

231.8

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

Chembl183594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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