PubChemLite - 2-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid (C18H11ClF3NO4S2)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)N1C(=O)C(=CC2=CC=C(O2)C3=C(C=CC(=C3)C(F)(F)F)Cl)SC1=S

InChI

InChI=1S/C18H11ClF3NO4S2/c1-8(16(25)26)23-15(24)14(29-17(23)28)7-10-3-5-13(27-10)11-6-9(18(20,21)22)2-4-12(11)19/h2-8H,1H3,(H,25,26)

InChIKey

UIFOOGQWHRZMSS-UHFFFAOYSA-N

Compound name

2-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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]+	461.98430	199.0
[M+Na]+	483.96624	209.2
[M-H]-	459.96974	204.5
[M+NH4]+	479.01084	210.1
[M+K]+	499.94018	202.5
[M+H-H2O]+	443.97428	193.1
[M+HCOO]-	505.97522	199.3
[M+CH3COO]-	519.99087	223.1
[M+Na-2H]-	481.95169	191.1
[M]+	460.97647	201.6
[M]-	460.97757	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.98430

199.0

[M+Na]+

483.96624

209.2

[M-H]-

459.96974

204.5

[M+NH4]+

479.01084

210.1

[M+K]+

499.94018

202.5

[M+H-H2O]+

443.97428

193.1

[M+HCOO]-

505.97522

199.3

[M+CH3COO]-

519.99087

223.1

[M+Na-2H]-

481.95169

191.1

[M]+

460.97647

201.6

[M]-

460.97757

201.6

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

2-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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