PubChemLite - Gw0742 (C21H17F4NO3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O

InChI

InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

InChIKey

HWVNEWGKWRGSRK-UHFFFAOYSA-N

Compound name

2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]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]+	472.06588	208.4
[M+Na]+	494.04782	215.9
[M+NH4]+	489.09242	211.4
[M+K]+	510.02176	208.7
[M-H]-	470.05132	206.2
[M+Na-2H]-	492.03327	210.3
[M]+	471.05805	209.3
[M]-	471.05915	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.06588

208.4

[M+Na]+

494.04782

215.9

[M+NH4]+

489.09242

211.4

[M+K]+

510.02176

208.7

[M-H]-

470.05132

206.2

[M+Na-2H]-

492.03327

210.3

[M]+

471.05805

209.3

[M]-

471.05915

209.3

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

Gw0742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe