PubChemLite - 3-[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

C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl

InChI

InChI=1S/C18H11ClF3NO4S2/c19-12-3-1-9(18(20,21)22)7-11(12)13-4-2-10(27-13)8-14-16(26)23(17(28)29-14)6-5-15(24)25/h1-4,7-8H,5-6H2,(H,24,25)

InChIKey

IMOXAQYIPWLETJ-UHFFFAOYSA-N

Compound name

3-[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	200.1
[M+Na]+	483.96624	210.7
[M-H]-	459.96974	205.4
[M+NH4]+	479.01084	211.3
[M+K]+	499.94018	203.4
[M+H-H2O]+	443.97428	193.9
[M+HCOO]-	505.97522	201.4
[M+CH3COO]-	519.99087	222.2
[M+Na-2H]-	481.95169	192.8
[M]+	460.97647	203.1
[M]-	460.97757	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.98430

200.1

[M+Na]+

483.96624

210.7

[M-H]-

459.96974

205.4

[M+NH4]+

479.01084

211.3

[M+K]+

499.94018

203.4

[M+H-H2O]+

443.97428

193.9

[M+HCOO]-

505.97522

201.4

[M+CH3COO]-

519.99087

222.2

[M+Na-2H]-

481.95169

192.8

[M]+

460.97647

203.1

[M]-

460.97757

203.1

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

3-[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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