PubChemLite - 343321-96-0 (C23H21F3N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NCC3=CC=C(C=C3)OC(C)(C)C(=O)O

InChI

InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

InChIKey

ILUPZUOBHCUBKB-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]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]+	479.12468	209.8
[M+Na]+	501.10662	216.0
[M-H]-	477.11012	213.5
[M+NH4]+	496.15122	217.2
[M+K]+	517.08056	210.6
[M+H-H2O]+	461.11466	199.0
[M+HCOO]-	523.11560	219.3
[M+CH3COO]-	537.13125	233.8
[M+Na-2H]-	499.09207	207.4
[M]+	478.11685	210.8
[M]-	478.11795	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12468

209.8

[M+Na]+

501.10662

216.0

[M-H]-

477.11012

213.5

[M+NH4]+

496.15122

217.2

[M+K]+

517.08056

210.6

[M+H-H2O]+

461.11466

199.0

[M+HCOO]-

523.11560

219.3

[M+CH3COO]-

537.13125

233.8

[M+Na-2H]-

499.09207

207.4

[M]+

478.11685

210.8

[M]-

478.11795

210.8

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

343321-96-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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