Ethynerone (C20H23ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CCl)O

InChI

InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-9H2,1H3/t17-,18+,19+,20-/m1/s1

InChIKey

KEOBKPHJNAILCW-FUMNGEBKSA-N

Compound name

(8S,13S,14S,17S)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	331.145946	183.3
[M+Na]+	353.127888	196.0
[M-H]-	329.131394	186.0
[M+NH4]+	348.172493	204.4
[M+K]+	369.101828	180.6
[M+H-H2O]+	313.135930	173.0
[M+HCOO]-	375.136871	186.5
[M+CH3COO]-	389.152521	191.7
[M+Na-2H]-	351.113336	183.6
[M]+	330.13812142	174.7
[M]-	330.13921858	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.145946

183.3

[M+Na]+

353.127888

196.0

[M-H]-

329.131394

186.0

[M+NH4]+

348.172493

204.4

[M+K]+

369.101828

180.6

[M+H-H2O]+

313.135930

173.0

[M+HCOO]-

375.136871

186.5

[M+CH3COO]-

389.152521

191.7

[M+Na-2H]-

351.113336

183.6

[M]+

330.13812142

174.7

[M]-

330.13921858

174.7

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

Ethynerone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe