PubChemLite - Chembl180837 (C24H21F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C24H21F3N2O4S/c25-24(26,27)16-5-4-8-19(13-16)33-18-11-9-15(10-12-18)21(30)29(17-6-2-1-3-7-17)23-28-14-20(34-23)22(31)32/h4-5,8-14,17H,1-3,6-7H2,(H,31,32)

InChIKey

KIBZGTMTFZKSRF-UHFFFAOYSA-N

Compound name

2-[cyclohexyl-[4-[3-(trifluoromethyl)phenoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic 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]+	491.12468	210.4
[M+Na]+	513.10662	213.6
[M-H]-	489.11012	217.1
[M+NH4]+	508.15122	216.9
[M+K]+	529.08056	208.9
[M+H-H2O]+	473.11466	198.4
[M+HCOO]-	535.11560	218.9
[M+CH3COO]-	549.13125	235.4
[M+Na-2H]-	511.09207	206.1
[M]+	490.11685	206.8
[M]-	490.11795	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.12468

210.4

[M+Na]+

513.10662

213.6

[M-H]-

489.11012

217.1

[M+NH4]+

508.15122

216.9

[M+K]+

529.08056

208.9

[M+H-H2O]+

473.11466

198.4

[M+HCOO]-

535.11560

218.9

[M+CH3COO]-

549.13125

235.4

[M+Na-2H]-

511.09207

206.1

[M]+

490.11685

206.8

[M]-

490.11795

206.8

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

Chembl180837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe