PubChemLite - Akos024436135 (C24H22ClN5O4S2)

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)Cl

InChI

InChI=1S/C24H22ClN5O4S2/c1-3-33-22(32)19-13-35-23(26-19)27-20(31)14-36-24-29-28-21(30(24)17-7-5-4-6-8-17)15(2)34-18-11-9-16(25)10-12-18/h4-13,15H,3,14H2,1-2H3,(H,26,27,31)

InChIKey

BEHJPSHYVMLVCT-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[5-[1-(4-chlorophenoxy)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]+	544.08748	220.0
[M+Na]+	566.06942	228.5
[M-H]-	542.07292	229.7
[M+NH4]+	561.11402	225.0
[M+K]+	582.04336	222.0
[M+H-H2O]+	526.07746	211.6
[M+HCOO]-	588.07840	226.7
[M+CH3COO]-	602.09405	227.5
[M+Na-2H]-	564.05487	215.6
[M]+	543.07965	231.0
[M]-	543.08075	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.08748

220.0

[M+Na]+

566.06942

228.5

[M-H]-

542.07292

229.7

[M+NH4]+

561.11402

225.0

[M+K]+

582.04336

222.0

[M+H-H2O]+

526.07746

211.6

[M+HCOO]-

588.07840

226.7

[M+CH3COO]-

602.09405

227.5

[M+Na-2H]-

564.05487

215.6

[M]+

543.07965

231.0

[M]-

543.08075

231.0

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

Akos024436135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe