PubChemLite - Chembl360107 (C27H21F2NO5S2)

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=C(C=C(C=C4)F)F

InChI

InChI=1S/C27H21F2NO5S2/c28-20-8-7-19(21(29)14-20)10-11-34-22-9-6-18(12-23(22)35-16-17-4-2-1-3-5-17)13-24-26(33)30(15-25(31)32)27(36)37-24/h1-9,12-14H,10-11,15-16H2,(H,31,32)/b24-13-

InChIKey

GQLAOFWFFVERAZ-CFRMEGHHSA-N

Compound name

2-[(5Z)-5-[[4-[2-(2,4-difluorophenyl)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]+	542.09023	224.7
[M+Na]+	564.07217	231.7
[M-H]-	540.07567	231.6
[M+NH4]+	559.11677	230.0
[M+K]+	580.04611	222.6
[M+H-H2O]+	524.08021	214.1
[M+HCOO]-	586.08115	231.0
[M+CH3COO]-	600.09680	241.6
[M+Na-2H]-	562.05762	216.9
[M]+	541.08240	227.6
[M]-	541.08350	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.09023

224.7

[M+Na]+

564.07217

231.7

[M-H]-

540.07567

231.6

[M+NH4]+

559.11677

230.0

[M+K]+

580.04611

222.6

[M+H-H2O]+

524.08021

214.1

[M+HCOO]-

586.08115

231.0

[M+CH3COO]-

600.09680

241.6

[M+Na-2H]-

562.05762

216.9

[M]+

541.08240

227.6

[M]-

541.08350

227.6

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

Chembl360107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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