PubChemLite - Chembl253366 (C28H23ClN4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H23ClN4O2S/c29-23-10-7-20(8-11-23)27(35)33-28-32-24-12-9-22(16-25(24)36-28)26(34)31-14-13-30-17-18-5-6-19-3-1-2-4-21(19)15-18/h1-12,15-16,30H,13-14,17H2,(H,31,34)(H,32,33,35)

InChIKey

IANFZTQURGYKAN-UHFFFAOYSA-N

Compound name

2-[(4-chlorobenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

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]+	515.13033	217.5
[M+Na]+	537.11227	224.3
[M-H]-	513.11577	227.4
[M+NH4]+	532.15687	226.3
[M+K]+	553.08621	215.9
[M+H-H2O]+	497.12031	208.3
[M+HCOO]-	559.12125	231.1
[M+CH3COO]-	573.13690	225.1
[M+Na-2H]-	535.09772	220.9
[M]+	514.12250	223.9
[M]-	514.12360	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13033

217.5

[M+Na]+

537.11227

224.3

[M-H]-

513.11577

227.4

[M+NH4]+

532.15687

226.3

[M+K]+

553.08621

215.9

[M+H-H2O]+

497.12031

208.3

[M+HCOO]-

559.12125

231.1

[M+CH3COO]-

573.13690

225.1

[M+Na-2H]-

535.09772

220.9

[M]+

514.12250

223.9

[M]-

514.12360

223.9

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

Chembl253366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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