PubChemLite - Schembl29594726 (C21H18ClNO4S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C21H18ClNO4S2/c22-16-8-6-12(10-15(16)20(25)26)17-9-7-14(27-17)11-18-19(24)23(21(28)29-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,25,26)/b18-11-

InChIKey

JIDGMEIDOSXHDA-WQRHYEAKSA-N

Compound name

2-chloro-5-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic 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]+	448.04388	205.6
[M+Na]+	470.02582	213.5
[M-H]-	446.02932	216.7
[M+NH4]+	465.07042	216.9
[M+K]+	485.99976	206.8
[M+H-H2O]+	430.03386	201.1
[M+HCOO]-	492.03480	207.9
[M+CH3COO]-	506.05045	214.1
[M+Na-2H]-	468.01127	196.5
[M]+	447.03605	206.9
[M]-	447.03715	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.04388

205.6

[M+Na]+

470.02582

213.5

[M-H]-

446.02932

216.7

[M+NH4]+

465.07042

216.9

[M+K]+

485.99976

206.8

[M+H-H2O]+

430.03386

201.1

[M+HCOO]-

492.03480

207.9

[M+CH3COO]-

506.05045

214.1

[M+Na-2H]-

468.01127

196.5

[M]+

447.03605

206.9

[M]-

447.03715

206.9

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

Schembl29594726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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