PubChemLite - Enzalutamide impurity i (C21H17F3N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17F3N4O2S/c1-20(2)18(30)27(15-9-6-13(11-25)16(10-15)21(22,23)24)19(31)28(20)14-7-4-12(5-8-14)17(29)26-3/h4-10H,1-3H3,(H,26,29)

InChIKey

GOTJOTNPYGBVOP-UHFFFAOYSA-N

Compound name

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

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]+	447.10970	204.7
[M+Na]+	469.09164	216.1
[M-H]-	445.09514	207.3
[M+NH4]+	464.13624	214.1
[M+K]+	485.06558	208.3
[M+H-H2O]+	429.09968	188.0
[M+HCOO]-	491.10062	211.6
[M+CH3COO]-	505.11627	238.7
[M+Na-2H]-	467.07709	200.2
[M]+	446.10187	198.3
[M]-	446.10297	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.10970

204.7

[M+Na]+

469.09164

216.1

[M-H]-

445.09514

207.3

[M+NH4]+

464.13624

214.1

[M+K]+

485.06558

208.3

[M+H-H2O]+

429.09968

188.0

[M+HCOO]-

491.10062

211.6

[M+CH3COO]-

505.11627

238.7

[M+Na-2H]-

467.07709

200.2

[M]+

446.10187

198.3

[M]-

446.10297

198.3

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

Enzalutamide impurity i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe