PubChemLite - 1394011-91-6 (C20H18ClF6N3O2)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=NC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H18ClF6N3O2/c21-16-7-4-13(9-15(16)20(25,26)27)30-18(31)29-12-2-5-14(6-3-12)32-17-8-1-11(10-28-17)19(22,23)24/h1,4,7-10,12,14H,2-3,5-6H2,(H2,29,30,31)

InChIKey

ISPSOOYSNVVMMB-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(trifluoromethyl)pyridin-2-yl]oxycyclohexyl]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]+	482.10646	206.0
[M+Na]+	504.08840	212.2
[M-H]-	480.09190	205.8
[M+NH4]+	499.13300	212.2
[M+K]+	520.06234	204.8
[M+H-H2O]+	464.09644	191.5
[M+HCOO]-	526.09738	211.5
[M+CH3COO]-	540.11303	236.3
[M+Na-2H]-	502.07385	205.4
[M]+	481.09863	197.1
[M]-	481.09973	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.10646

206.0

[M+Na]+

504.08840

212.2

[M-H]-

480.09190

205.8

[M+NH4]+

499.13300

212.2

[M+K]+

520.06234

204.8

[M+H-H2O]+

464.09644

191.5

[M+HCOO]-

526.09738

211.5

[M+CH3COO]-

540.11303

236.3

[M+Na-2H]-

502.07385

205.4

[M]+

481.09863

197.1

[M]-

481.09973

197.1

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

1394011-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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