PubChemLite - 4-thiazolecarboxylic acid, 2-[[[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester (C25H31N5O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N5O4S2/c1-4-33-23(32)20-14-35-24(26-20)27-21(31)15-36-25-29-28-22(30(25)18-8-6-5-7-9-18)17(3)34-19-12-10-16(2)11-13-19/h10-14,17-18H,4-9,15H2,1-3H3,(H,26,27,31)

InChIKey

CKDRCYJPYKOKAS-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-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]+	530.18904	220.2
[M+Na]+	552.17098	224.9
[M-H]-	528.17448	228.2
[M+NH4]+	547.21558	224.6
[M+K]+	568.14492	219.7
[M+H-H2O]+	512.17902	211.5
[M+HCOO]-	574.17996	227.0
[M+CH3COO]-	588.19561	241.9
[M+Na-2H]-	550.15643	213.3
[M]+	529.18121	225.8
[M]-	529.18231	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18904

220.2

[M+Na]+

552.17098

224.9

[M-H]-

528.17448

228.2

[M+NH4]+

547.21558

224.6

[M+K]+

568.14492

219.7

[M+H-H2O]+

512.17902

211.5

[M+HCOO]-

574.17996

227.0

[M+CH3COO]-

588.19561

241.9

[M+Na-2H]-

550.15643

213.3

[M]+

529.18121

225.8

[M]-

529.18231

225.8

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-(4-methylphenoxy)ethyl]-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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