PubChemLite - 442651-77-6 (C26H20N6O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C26H20N6O3S3/c33-22(28-20-11-13-21(14-12-20)38(34,35)32-25-27-15-16-36-25)17-37-26-29-23(18-7-3-1-4-8-18)24(30-31-26)19-9-5-2-6-10-19/h1-16H,17H2,(H,27,32)(H,28,33)

InChIKey

WPTHELVCZHWYGG-UHFFFAOYSA-N

Compound name

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)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]+	561.08318	220.5
[M+Na]+	583.06512	228.4
[M-H]-	559.06862	229.8
[M+NH4]+	578.10972	221.1
[M+K]+	599.03906	217.3
[M+H-H2O]+	543.07316	211.5
[M+HCOO]-	605.07410	226.5
[M+CH3COO]-	619.08975	225.9
[M+Na-2H]-	581.05057	225.1
[M]+	560.07535	221.6
[M]-	560.07645	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.08318

220.5

[M+Na]+

583.06512

228.4

[M-H]-

559.06862

229.8

[M+NH4]+

578.10972

221.1

[M+K]+

599.03906

217.3

[M+H-H2O]+

543.07316

211.5

[M+HCOO]-

605.07410

226.5

[M+CH3COO]-

619.08975

225.9

[M+Na-2H]-

581.05057

225.1

[M]+

560.07535

221.6

[M]-

560.07645

221.6

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

442651-77-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe