PubChemLite - 2-[2-methoxy-4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)phenoxy]acetic acid (C20H14F3NO5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C=C2C(=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)

InChIKey

VYKVUKXEWUALQJ-UHFFFAOYSA-N

Compound name

2-[2-methoxy-4-[[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	209.2
[M+Na]+	492.01577	216.0
[M+NH4]+	487.06037	211.6
[M+K]+	507.98971	209.7
[M-H]-	468.01927	206.6
[M+Na-2H]-	490.00122	210.1
[M]+	469.02600	209.8
[M]-	469.02710	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.03383

209.2

[M+Na]+

492.01577

216.0

[M+NH4]+

487.06037

211.6

[M+K]+

507.98971

209.7

[M-H]-

468.01927

206.6

[M+Na-2H]-

490.00122

210.1

[M]+

469.02600

209.8

[M]-

469.02710

209.8

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

2-[2-methoxy-4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)phenoxy]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe