PubChemLite - 4-[(3r)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-n-(1,1-dioxothietan-3-yl)-2-methyl-benzamide (C22H19Cl2F3N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NC[C@@](C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NC4CS(=O)(=O)C4

InChI

InChI=1S/C22H19Cl2F3N2O3S/c1-12-4-13(2-3-18(12)20(30)29-17-9-33(31,32)10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)/t21-/m0/s1

InChIKey

HPDWZGGPDQOWKB-NRFANRHFSA-N

Compound name

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide

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]+	519.05184	204.6
[M+Na]+	541.03378	213.4
[M-H]-	517.03728	211.7
[M+NH4]+	536.07838	210.7
[M+K]+	557.00772	208.4
[M+H-H2O]+	501.04182	191.0
[M+HCOO]-	563.04276	206.4
[M+CH3COO]-	577.05841	238.0
[M+Na-2H]-	539.01923	202.1
[M]+	518.04401	215.7
[M]-	518.04511	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.05184

204.6

[M+Na]+

541.03378

213.4

[M-H]-

517.03728

211.7

[M+NH4]+

536.07838

210.7

[M+K]+

557.00772

208.4

[M+H-H2O]+

501.04182

191.0

[M+HCOO]-

563.04276

206.4

[M+CH3COO]-

577.05841

238.0

[M+Na-2H]-

539.01923

202.1

[M]+

518.04401

215.7

[M]-

518.04511

215.7

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

4-[(3r)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-n-(1,1-dioxothietan-3-yl)-2-methyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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