PubChemLite - N,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]hexanediamide (C32H26N4O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCCCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6S5

InChI

InChI=1S/C32H26N4O2S2/c37-29(33-23-17-13-21(14-18-23)31-35-25-7-1-3-9-27(25)39-31)11-5-6-12-30(38)34-24-19-15-22(16-20-24)32-36-26-8-2-4-10-28(26)40-32/h1-4,7-10,13-20H,5-6,11-12H2,(H,33,37)(H,34,38)

InChIKey

MTRXUTYEVPHQGZ-UHFFFAOYSA-N

Compound name

N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]hexanediamide

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]+	563.15698	228.7
[M+Na]+	585.13892	237.0
[M-H]-	561.14242	241.1
[M+NH4]+	580.18352	236.0
[M+K]+	601.11286	228.3
[M+H-H2O]+	545.14696	220.5
[M+HCOO]-	607.14790	242.2
[M+CH3COO]-	621.16355	236.0
[M+Na-2H]-	583.12437	229.9
[M]+	562.14915	236.0
[M]-	562.15025	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.15698

228.7

[M+Na]+

585.13892

237.0

[M-H]-

561.14242

241.1

[M+NH4]+

580.18352

236.0

[M+K]+

601.11286

228.3

[M+H-H2O]+

545.14696

220.5

[M+HCOO]-

607.14790

242.2

[M+CH3COO]-

621.16355

236.0

[M+Na-2H]-

583.12437

229.9

[M]+

562.14915

236.0

[M]-

562.15025

236.0

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

N,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]hexanediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe