PubChemLite - 2-[(2-methyl-cyclohexyl)-(4-phenoxy-benzoyl)-amino]-thiazole-4-carboxylic acid (C24H24N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCCC1N(C2=NC(=CS2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

InChI

InChI=1S/C24H24N2O4S/c1-16-7-5-6-10-21(16)26(24-25-20(15-31-24)23(28)29)22(27)17-11-13-19(14-12-17)30-18-8-3-2-4-9-18/h2-4,8-9,11-16,21H,5-7,10H2,1H3,(H,28,29)/t16-,21?/m1/s1

InChIKey

SORWKNICPKNNRF-UJONTBEJSA-N

Compound name

2-[[(2R)-2-methylcyclohexyl]-(4-phenoxybenzoyl)amino]-1,3-thiazole-4-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]+	437.15298	202.8
[M+Na]+	459.13492	205.5
[M-H]-	435.13842	213.4
[M+NH4]+	454.17952	211.5
[M+K]+	475.10886	201.5
[M+H-H2O]+	419.14296	192.9
[M+HCOO]-	481.14390	215.9
[M+CH3COO]-	495.15955	228.0
[M+Na-2H]-	457.12037	198.7
[M]+	436.14515	202.5
[M]-	436.14625	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15298

202.8

[M+Na]+

459.13492

205.5

[M-H]-

435.13842

213.4

[M+NH4]+

454.17952

211.5

[M+K]+

475.10886

201.5

[M+H-H2O]+

419.14296

192.9

[M+HCOO]-

481.14390

215.9

[M+CH3COO]-

495.15955

228.0

[M+Na-2H]-

457.12037

198.7

[M]+

436.14515

202.5

[M]-

436.14625

202.5

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

2-[(2-methyl-cyclohexyl)-(4-phenoxy-benzoyl)-amino]-thiazole-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe