PubChemLite - Chembl368217 (C25H23F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C25H23F3N2O4S/c26-25(27,28)20-9-5-4-6-17(20)15-34-19-12-10-16(11-13-19)22(31)30(18-7-2-1-3-8-18)24-29-14-21(35-24)23(32)33/h4-6,9-14,18H,1-3,7-8,15H2,(H,32,33)

InChIKey

MXUVVESDORGYSS-UHFFFAOYSA-N

Compound name

2-[cyclohexyl-[4-[[2-(trifluoromethyl)phenyl]methoxy]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]+	505.14034	214.6
[M+Na]+	527.12228	217.4
[M-H]-	503.12578	221.1
[M+NH4]+	522.16688	220.5
[M+K]+	543.09622	212.5
[M+H-H2O]+	487.13032	202.4
[M+HCOO]-	549.13126	222.7
[M+CH3COO]-	563.14691	238.2
[M+Na-2H]-	525.10773	209.8
[M]+	504.13251	211.3
[M]-	504.13361	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14034

214.6

[M+Na]+

527.12228

217.4

[M-H]-

503.12578

221.1

[M+NH4]+

522.16688

220.5

[M+K]+

543.09622

212.5

[M+H-H2O]+

487.13032

202.4

[M+HCOO]-

549.13126

222.7

[M+CH3COO]-

563.14691

238.2

[M+Na-2H]-

525.10773

209.8

[M]+

504.13251

211.3

[M]-

504.13361

211.3

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

Chembl368217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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