PubChemLite - Schembl23536961 (C20H20ClF4N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CCC2=C1C(=CC(=O)N2)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C20H20ClF4N3O2/c1-10(2)9-28(19(30)26-11-3-4-14(22)13(21)7-11)16-6-5-15-18(16)12(20(23,24)25)8-17(29)27-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,26,30)(H,27,29)

InChIKey

ZMBBOGVDLFILGU-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea

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]+	446.12528	200.1
[M+Na]+	468.10722	208.1
[M-H]-	444.11072	201.6
[M+NH4]+	463.15182	211.4
[M+K]+	484.08116	201.4
[M+H-H2O]+	428.11526	189.6
[M+HCOO]-	490.11620	209.7
[M+CH3COO]-	504.13185	234.3
[M+Na-2H]-	466.09267	197.0
[M]+	445.11745	197.7
[M]-	445.11855	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.12528

200.1

[M+Na]+

468.10722

208.1

[M-H]-

444.11072

201.6

[M+NH4]+

463.15182

211.4

[M+K]+

484.08116

201.4

[M+H-H2O]+

428.11526

189.6

[M+HCOO]-

490.11620

209.7

[M+CH3COO]-

504.13185

234.3

[M+Na-2H]-

466.09267

197.0

[M]+

445.11745

197.7

[M]-

445.11855

197.7

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

Schembl23536961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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