PubChemLite - Ch-5137291 (C18H14F3N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=S)N1C2=NC(=CC=C2)S(=O)(=O)N)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

InChI

InChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-7-6-10(9-22)12(8-11)18(19,20)21)16(30)26(17)13-4-3-5-14(24-13)31(23,28)29/h3-8H,1-2H3,(H2,23,28,29)

InChIKey

JIIHFLNYGVNTFP-UHFFFAOYSA-N

Compound name

6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide

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]+	470.05628	211.2
[M+Na]+	492.03822	223.1
[M-H]-	468.04172	212.2
[M+NH4]+	487.08282	218.3
[M+K]+	508.01216	215.8
[M+H-H2O]+	452.04626	195.5
[M+HCOO]-	514.04720	212.1
[M+CH3COO]-	528.06285	237.8
[M+Na-2H]-	490.02367	208.4
[M]+	469.04845	205.0
[M]-	469.04955	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.05628

211.2

[M+Na]+

492.03822

223.1

[M-H]-

468.04172

212.2

[M+NH4]+

487.08282

218.3

[M+K]+

508.01216

215.8

[M+H-H2O]+

452.04626

195.5

[M+HCOO]-

514.04720

212.1

[M+CH3COO]-

528.06285

237.8

[M+Na-2H]-

490.02367

208.4

[M]+

469.04845

205.0

[M]-

469.04955

205.0

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

Ch-5137291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe