PubChemLite - Chembl253367 (C28H22Cl2N4O2S)

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)Cl

InChI

InChI=1S/C28H22Cl2N4O2S/c29-22-9-7-20(14-23(22)30)27(36)34-28-33-24-10-8-21(15-25(24)37-28)26(35)32-12-11-31-16-17-5-6-18-3-1-2-4-19(18)13-17/h1-10,13-15,31H,11-12,16H2,(H,32,35)(H,33,34,36)

InChIKey

OSOLEGAIVKIDFB-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorobenzoyl)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]+	549.09133	223.9
[M+Na]+	571.07327	231.9
[M-H]-	547.07677	233.5
[M+NH4]+	566.11787	232.3
[M+K]+	587.04721	223.1
[M+H-H2O]+	531.08131	215.5
[M+HCOO]-	593.08225	232.6
[M+CH3COO]-	607.09790	231.1
[M+Na-2H]-	569.05872	225.9
[M]+	548.08350	232.5
[M]-	548.08460	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.09133

223.9

[M+Na]+

571.07327

231.9

[M-H]-

547.07677

233.5

[M+NH4]+

566.11787

232.3

[M+K]+

587.04721

223.1

[M+H-H2O]+

531.08131

215.5

[M+HCOO]-

593.08225

232.6

[M+CH3COO]-

607.09790

231.1

[M+Na-2H]-

569.05872

225.9

[M]+

548.08350

232.5

[M]-

548.08460

232.5

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

Chembl253367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe