PubChemLite - Chembl316313 (C22H20BrF3N2O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Br)/NC(=O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H20BrF3N2O2/c23-18(15-7-3-1-4-8-15)19(21(30)28-13-5-2-6-14-28)27-20(29)16-9-11-17(12-10-16)22(24,25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,27,29)/b19-18+

InChIKey

FTYHAOQMLYJMBV-VHEBQXMUSA-N

Compound name

N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-(trifluoromethyl)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]+	481.07328	207.8
[M+Na]+	503.05522	211.9
[M-H]-	479.05872	212.6
[M+NH4]+	498.09982	216.3
[M+K]+	519.02916	198.9
[M+H-H2O]+	463.06326	202.0
[M+HCOO]-	525.06420	216.3
[M+CH3COO]-	539.07985	229.5
[M+Na-2H]-	501.04067	206.0
[M]+	480.06545	216.2
[M]-	480.06655	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.07328

207.8

[M+Na]+

503.05522

211.9

[M-H]-

479.05872

212.6

[M+NH4]+

498.09982

216.3

[M+K]+

519.02916

198.9

[M+H-H2O]+

463.06326

202.0

[M+HCOO]-

525.06420

216.3

[M+CH3COO]-

539.07985

229.5

[M+Na-2H]-

501.04067

206.0

[M]+

480.06545

216.2

[M]-

480.06655

216.2

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

Chembl316313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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