PubChemLite - 4-thiazolecarboxylic acid, 2-[[[[4-cyclohexyl-5-(1-phenoxyethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester (C24H29N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C(C)OC4=CC=CC=C4

InChI

InChI=1S/C24H29N5O4S2/c1-3-32-22(31)19-14-34-23(25-19)26-20(30)15-35-24-28-27-21(29(24)17-10-6-4-7-11-17)16(2)33-18-12-8-5-9-13-18/h5,8-9,12-14,16-17H,3-4,6-7,10-11,15H2,1-2H3,(H,25,26,30)

InChIKey

BIAJQOKYEPVFIV-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[4-cyclohexyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate

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]+	516.17338	215.5
[M+Na]+	538.15532	220.0
[M-H]-	514.15882	223.4
[M+NH4]+	533.19992	220.2
[M+K]+	554.12926	215.0
[M+H-H2O]+	498.16336	206.7
[M+HCOO]-	560.16430	222.8
[M+CH3COO]-	574.17995	221.6
[M+Na-2H]-	536.14077	209.7
[M]+	515.16555	220.4
[M]-	515.16665	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17338

215.5

[M+Na]+

538.15532

220.0

[M-H]-

514.15882

223.4

[M+NH4]+

533.19992

220.2

[M+K]+

554.12926

215.0

[M+H-H2O]+

498.16336

206.7

[M+HCOO]-

560.16430

222.8

[M+CH3COO]-

574.17995

221.6

[M+Na-2H]-

536.14077

209.7

[M]+

515.16555

220.4

[M]-

515.16665

220.4

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

4-thiazolecarboxylic acid, 2-[[[[4-cyclohexyl-5-(1-phenoxyethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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