PubChemLite - Chembl399459 (C27H22ClN5O2S)

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=C(N=CC=C5)Cl

InChI

InChI=1S/C27H22ClN5O2S/c28-24-21(6-3-11-30-24)26(35)33-27-32-22-10-9-20(15-23(22)36-27)25(34)31-13-12-29-16-17-7-8-18-4-1-2-5-19(18)14-17/h1-11,14-15,29H,12-13,16H2,(H,31,34)(H,32,33,35)

InChIKey

QTQVZWAPILPILI-UHFFFAOYSA-N

Compound name

2-[(2-chloropyridine-3-carbonyl)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]+	516.12558	215.6
[M+Na]+	538.10752	222.8
[M-H]-	514.11102	224.5
[M+NH4]+	533.15212	223.0
[M+K]+	554.08146	214.4
[M+H-H2O]+	498.11556	205.8
[M+HCOO]-	560.11650	228.3
[M+CH3COO]-	574.13215	223.0
[M+Na-2H]-	536.09297	219.8
[M]+	515.11775	222.1
[M]-	515.11885	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.12558

215.6

[M+Na]+

538.10752

222.8

[M-H]-

514.11102

224.5

[M+NH4]+

533.15212

223.0

[M+K]+

554.08146

214.4

[M+H-H2O]+

498.11556

205.8

[M+HCOO]-

560.11650

228.3

[M+CH3COO]-

574.13215

223.0

[M+Na-2H]-

536.09297

219.8

[M]+

515.11775

222.1

[M]-

515.11885

222.1

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

Chembl399459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe