PubChemLite - Chembl516900 (C23H22F6N2O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=CC(=C2)S(=O)(=O)N3CCN(CC3)C(=O)CC4=CC=C(C=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H22F6N2O3S/c24-22(25,26)18-5-1-15(2-6-18)11-21(32)30-7-9-31(10-8-30)35(33,34)20-13-17(16-3-4-16)12-19(14-20)23(27,28)29/h1-2,5-6,12-14,16H,3-4,7-11H2

InChIKey

DVPAFQJRBKXLSG-UHFFFAOYSA-N

Compound name

1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

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]+	521.13283	206.6
[M+Na]+	543.11477	213.4
[M-H]-	519.11827	207.9
[M+NH4]+	538.15937	205.4
[M+K]+	559.08871	205.7
[M+H-H2O]+	503.12281	192.0
[M+HCOO]-	565.12375	207.8
[M+CH3COO]-	579.13940	238.5
[M+Na-2H]-	541.10022	204.5
[M]+	520.12500	201.0
[M]-	520.12610	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.13283

206.6

[M+Na]+

543.11477

213.4

[M-H]-

519.11827

207.9

[M+NH4]+

538.15937

205.4

[M+K]+

559.08871

205.7

[M+H-H2O]+

503.12281

192.0

[M+HCOO]-

565.12375

207.8

[M+CH3COO]-

579.13940

238.5

[M+Na-2H]-

541.10022

204.5

[M]+

520.12500

201.0

[M]-

520.12610

201.0

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

Chembl516900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe