PubChemLite - Mk-0736 (C23H30F3N3O2S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)CCCC12CCC(CC1)(CC2)C3=NN=C(N3C)C4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3

InChIKey

ORQZQBUNAMJFCY-UHFFFAOYSA-N

Compound name

3-[4-(3-ethylsulfonylpropyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

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]+	470.20836	213.1
[M+Na]+	492.19030	218.7
[M-H]-	468.19380	207.5
[M+NH4]+	487.23490	227.7
[M+K]+	508.16424	213.1
[M+H-H2O]+	452.19834	202.4
[M+HCOO]-	514.19928	210.2
[M+CH3COO]-	528.21493	217.5
[M+Na-2H]-	490.17575	219.2
[M]+	469.20053	216.2
[M]-	469.20163	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20836

213.1

[M+Na]+

492.19030

218.7

[M-H]-

468.19380

207.5

[M+NH4]+

487.23490

227.7

[M+K]+

508.16424

213.1

[M+H-H2O]+

452.19834

202.4

[M+HCOO]-

514.19928

210.2

[M+CH3COO]-

528.21493

217.5

[M+Na-2H]-

490.17575

219.2

[M]+

469.20053

216.2

[M]-

469.20163

216.2

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

Mk-0736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe