PubChemLite - 1,5-cyclohexadiene-1-carboxylic acid, 4-[[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furanyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]methylene]- (C23H13ClF3NO4S2)

Structural Information

Molecular Formula

SMILES

C1C=C(C=CC1=CN2C(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)C(F)(F)F)Cl)SC2=S)C(=O)O

InChI

InChI=1S/C23H13ClF3NO4S2/c24-17-7-5-14(23(25,26)27)9-16(17)18-8-6-15(32-18)10-19-20(29)28(22(33)34-19)11-12-1-3-13(4-2-12)21(30)31/h1,3-11H,2H2,(H,30,31)

InChIKey

OVVIPVWDOLGJBB-UHFFFAOYSA-N

Compound name

4-[[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]cyclohexa-1,5-diene-1-carboxylic 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]+	523.99998	218.7
[M+Na]+	545.98192	228.8
[M-H]-	521.98542	226.8
[M+NH4]+	541.02652	227.2
[M+K]+	561.95586	220.3
[M+H-H2O]+	505.98996	211.8
[M+HCOO]-	567.99090	218.8
[M+CH3COO]-	582.00655	233.1
[M+Na-2H]-	543.96737	209.8
[M]+	522.99215	219.8
[M]-	522.99325	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.99998

218.7

[M+Na]+

545.98192

228.8

[M-H]-

521.98542

226.8

[M+NH4]+

541.02652

227.2

[M+K]+

561.95586

220.3

[M+H-H2O]+

505.98996

211.8

[M+HCOO]-

567.99090

218.8

[M+CH3COO]-

582.00655

233.1

[M+Na-2H]-

543.96737

209.8

[M]+

522.99215

219.8

[M]-

522.99325

219.8

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

1,5-cyclohexadiene-1-carboxylic acid, 4-[[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furanyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]methylene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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