PubChemLite - 4-thiazolecarboxylic acid, 2-[[[[5-[1-(4-methylphenoxy)ethyl]-4-phenyl-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester (C25H25N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C(C)OC4=CC=C(C=C4)C

InChI

InChI=1S/C25H25N5O4S2/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/h5-14,17H,4,15H2,1-3H3,(H,26,27,31)

InChIKey

YGZDGAYHJGOSAM-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-phenyl-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]+	524.14208	219.6
[M+Na]+	546.12402	227.2
[M-H]-	522.12752	229.0
[M+NH4]+	541.16862	224.4
[M+K]+	562.09796	221.2
[M+H-H2O]+	506.13206	210.7
[M+HCOO]-	568.13300	230.4
[M+CH3COO]-	582.14865	227.0
[M+Na-2H]-	544.10947	215.0
[M]+	523.13425	228.8
[M]-	523.13535	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14208

219.6

[M+Na]+

546.12402

227.2

[M-H]-

522.12752

229.0

[M+NH4]+

541.16862

224.4

[M+K]+

562.09796

221.2

[M+H-H2O]+

506.13206

210.7

[M+HCOO]-

568.13300

230.4

[M+CH3COO]-

582.14865

227.0

[M+Na-2H]-

544.10947

215.0

[M]+

523.13425

228.8

[M]-

523.13535

228.8

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-[[[[5-[1-(4-methylphenoxy)ethyl]-4-phenyl-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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