PubChemLite - 292173-91-2 (C20H14F3NO5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)C3=CC=CC(=C3)C(F)(F)F)OCC(=O)O

InChI

InChI=1S/C20H14F3NO5S2/c1-28-15-7-11(5-6-14(15)29-10-17(25)26)8-16-18(27)24(19(30)31-16)13-4-2-3-12(9-13)20(21,22)23/h2-9H,10H2,1H3,(H,25,26)/b16-8+

InChIKey

VYKVUKXEWUALQJ-LZYBPNLTSA-N

Compound name

2-[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic 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]+	470.03383	203.0
[M+Na]+	492.01577	211.1
[M-H]-	468.01927	206.1
[M+NH4]+	487.06037	211.6
[M+K]+	507.98971	203.6
[M+H-H2O]+	452.02381	193.5
[M+HCOO]-	514.02475	207.6
[M+CH3COO]-	528.04040	226.6
[M+Na-2H]-	490.00122	197.3
[M]+	469.02600	204.1
[M]-	469.02710	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.03383

203.0

[M+Na]+

492.01577

211.1

[M-H]-

468.01927

206.1

[M+NH4]+

487.06037

211.6

[M+K]+

507.98971

203.6

[M+H-H2O]+

452.02381

193.5

[M+HCOO]-

514.02475

207.6

[M+CH3COO]-

528.04040

226.6

[M+Na-2H]-

490.00122

197.3

[M]+

469.02600

204.1

[M]-

469.02710

204.1

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

292173-91-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe