PubChemLite - Chembl252751 (C24H24N4O2S)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NCCNCC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C24H24N4O2S/c1-2-22(29)28-24-27-20-10-9-19(14-21(20)31-24)23(30)26-12-11-25-15-16-7-8-17-5-3-4-6-18(17)13-16/h3-10,13-14,25H,2,11-12,15H2,1H3,(H,26,30)(H,27,28,29)

InChIKey

HSEWZEAKIXLEPL-UHFFFAOYSA-N

Compound name

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-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]+	433.16928	199.4
[M+Na]+	455.15122	205.2
[M-H]-	431.15472	206.3
[M+NH4]+	450.19582	211.0
[M+K]+	471.12516	198.6
[M+H-H2O]+	415.15926	190.4
[M+HCOO]-	477.16020	217.6
[M+CH3COO]-	491.17585	207.9
[M+Na-2H]-	453.13667	203.3
[M]+	432.16145	204.0
[M]-	432.16255	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.16928

199.4

[M+Na]+

455.15122

205.2

[M-H]-

431.15472

206.3

[M+NH4]+

450.19582

211.0

[M+K]+

471.12516

198.6

[M+H-H2O]+

415.15926

190.4

[M+HCOO]-

477.16020

217.6

[M+CH3COO]-

491.17585

207.9

[M+Na-2H]-

453.13667

203.3

[M]+

432.16145

204.0

[M]-

432.16255

204.0

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

Chembl252751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe