PubChemLite - Schembl861014 (C26H28Cl2N6OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCN4CCCC4)Cl)Cl

InChI

InChI=1S/C26H28Cl2N6OS/c1-26(2,3)19-9-11-23(21(28)16-19)34-25(30-31-32-34)36-17-24(35)29-22-10-8-18(15-20(22)27)7-6-14-33-12-4-5-13-33/h8-11,15-16H,4-5,12-14,17H2,1-3H3,(H,29,35)

InChIKey

OUSFXKSDQFZFIZ-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]acetamide

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]+	543.14948	230.9
[M+Na]+	565.13142	239.7
[M-H]-	541.13492	233.1
[M+NH4]+	560.17602	233.5
[M+K]+	581.10536	229.7
[M+H-H2O]+	525.13946	212.9
[M+HCOO]-	587.14040	226.0
[M+CH3COO]-	601.15605	233.8
[M+Na-2H]-	563.11687	222.0
[M]+	542.14165	228.7
[M]-	542.14275	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.14948

230.9

[M+Na]+

565.13142

239.7

[M-H]-

541.13492

233.1

[M+NH4]+

560.17602

233.5

[M+K]+

581.10536

229.7

[M+H-H2O]+

525.13946

212.9

[M+HCOO]-

587.14040

226.0

[M+CH3COO]-

601.15605

233.8

[M+Na-2H]-

563.11687

222.0

[M]+

542.14165

228.7

[M]-

542.14275

228.7

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

Schembl861014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe