82608-07-9 (C21H25F3N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C21H25F3N4O4S/c1-32-19-6-5-17(33(25,30)31)14-18(19)20(29)26-7-8-27-9-11-28(12-10-27)16-4-2-3-15(13-16)21(22,23)24/h2-6,13-14H,7-12H2,1H3,(H,26,29)(H2,25,30,31)

InChIKey

FESZBMLFBJDIDC-UHFFFAOYSA-N

Compound name

2-methoxy-5-sulfamoyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide

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]+	487.162126	210.3
[M+Na]+	509.144068	214.4
[M-H]-	485.147574	211.8
[M+NH4]+	504.188673	213.8
[M+K]+	525.118008	208.5
[M+H-H2O]+	469.152110	197.4
[M+HCOO]-	531.153051	216.9
[M+CH3COO]-	545.168701	237.9
[M+Na-2H]-	507.129516	209.9
[M]+	486.15430142	205.8
[M]-	486.15539858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.162126

210.3

[M+Na]+

509.144068

214.4

[M-H]-

485.147574

211.8

[M+NH4]+

504.188673

213.8

[M+K]+

525.118008

208.5

[M+H-H2O]+

469.152110

197.4

[M+HCOO]-

531.153051

216.9

[M+CH3COO]-

545.168701

237.9

[M+Na-2H]-

507.129516

209.9

[M]+

486.15430142

205.8

[M]-

486.15539858

205.8

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

82608-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe