PubChemLite - Rhodanine derivative (C22H11ClF3NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=O)/C(=C\C3=CC=C(O3)C4=C(C=CC(=C4)C(F)(F)F)Cl)/SC2=S

InChI

InChI=1S/C22H11ClF3NO4S2/c23-16-7-3-12(22(24,25)26)9-15(16)17-8-6-14(31-17)10-18-19(28)27(21(32)33-18)13-4-1-11(2-5-13)20(29)30/h1-10H,(H,29,30)/b18-10+

InChIKey

ILGGXVMASBVOQH-VCHYOVAHSA-N

Compound name

4-[(5E)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	509.98430	213.6
[M+Na]+	531.96624	224.9
[M-H]-	507.96974	222.3
[M+NH4]+	527.01084	222.8
[M+K]+	547.94018	216.9
[M+H-H2O]+	491.97428	206.7
[M+HCOO]-	553.97522	215.2
[M+CH3COO]-	567.99087	221.9
[M+Na-2H]-	529.95169	206.0
[M]+	508.97647	216.5
[M]-	508.97757	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.98430

213.6

[M+Na]+

531.96624

224.9

[M-H]-

507.96974

222.3

[M+NH4]+

527.01084

222.8

[M+K]+

547.94018

216.9

[M+H-H2O]+

491.97428

206.7

[M+HCOO]-

553.97522

215.2

[M+CH3COO]-

567.99087

221.9

[M+Na-2H]-

529.95169

206.0

[M]+

508.97647

216.5

[M]-

508.97757

216.5

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

Rhodanine derivative

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe