PubChemLite - N,n'-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanediamide (C32H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCC(=O)NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C=C6)C

InChI

InChI=1S/C32H26N4O2S2/c1-19-3-13-25-27(17-19)39-31(35-25)21-5-9-23(10-6-21)33-29(37)15-16-30(38)34-24-11-7-22(8-12-24)32-36-26-14-4-20(2)18-28(26)40-32/h3-14,17-18H,15-16H2,1-2H3,(H,33,37)(H,34,38)

InChIKey

DEGKECCGJKZWGN-UHFFFAOYSA-N

Compound name

N,N'-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanediamide

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	232.1
[M+Na]+	585.13892	241.6
[M-H]-	561.14242	245.1
[M+NH4]+	580.18352	239.8
[M+K]+	601.11286	233.0
[M+H-H2O]+	545.14696	224.1
[M+HCOO]-	607.14790	245.2
[M+CH3COO]-	621.16355	239.7
[M+Na-2H]-	583.12437	231.7
[M]+	562.14915	240.2
[M]-	562.15025	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.15698

232.1

[M+Na]+

585.13892

241.6

[M-H]-

561.14242

245.1

[M+NH4]+

580.18352

239.8

[M+K]+

601.11286

233.0

[M+H-H2O]+

545.14696

224.1

[M+HCOO]-

607.14790

245.2

[M+CH3COO]-

621.16355

239.7

[M+Na-2H]-

583.12437

231.7

[M]+

562.14915

240.2

[M]-

562.15025

240.2

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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe