PubChemLite - Nsc672082 (C23H22F3N5O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(C=C2)OC)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H22F3N5O6S/c1-3-37-21(33)22(23(24,25)26,28-20(32)15-7-5-4-6-8-15)27-16-9-11-17(12-10-16)38(34,35)31-18-13-14-19(36-2)30-29-18/h4-14,27H,3H2,1-2H3,(H,28,32)(H,29,31)

InChIKey

JOUSFQISCOTOSZ-UHFFFAOYSA-N

Compound name

ethyl 2-benzamido-3,3,3-trifluoro-2-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino]propanoate

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]+	554.13155	220.2
[M+Na]+	576.11349	223.1
[M-H]-	552.11699	222.6
[M+NH4]+	571.15809	220.1
[M+K]+	592.08743	219.1
[M+H-H2O]+	536.12153	206.6
[M+HCOO]-	598.12247	230.0
[M+CH3COO]-	612.13812	249.8
[M+Na-2H]-	574.09894	226.6
[M]+	553.12372	220.4
[M]-	553.12482	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.13155

220.2

[M+Na]+

576.11349

223.1

[M-H]-

552.11699

222.6

[M+NH4]+

571.15809

220.1

[M+K]+

592.08743

219.1

[M+H-H2O]+

536.12153

206.6

[M+HCOO]-

598.12247

230.0

[M+CH3COO]-

612.13812

249.8

[M+Na-2H]-

574.09894

226.6

[M]+

553.12372

220.4

[M]-

553.12482

220.4

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

Nsc672082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe