PubChemLite - Acotiamide (C21H30N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C

InChI

InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

InChIKey

TWHZNAUBXFZMCA-UHFFFAOYSA-N

Compound name

N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-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]+	451.20098	207.6
[M+Na]+	473.18292	212.4
[M+NH4]+	468.22752	210.3
[M+K]+	489.15686	210.5
[M-H]-	449.18642	208.5
[M+Na-2H]-	471.16837	209.1
[M]+	450.19315	208.3
[M]-	450.19425	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20098

207.6

[M+Na]+

473.18292

212.4

[M+NH4]+

468.22752

210.3

[M+K]+

489.15686

210.5

[M-H]-

449.18642

208.5

[M+Na-2H]-

471.16837

209.1

[M]+

450.19315

208.3

[M]-

450.19425

208.3

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

Acotiamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe