PubChemLite - Cypyrafluone (C20H19ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N1)C2CC2)C(=O)C3=C(C(=C(C=C3)C(F)(F)F)N4CCCCC4=O)Cl

InChI

InChI=1S/C20H19ClF3N3O3/c1-26-19(30)14(16(25-26)10-5-6-10)18(29)11-7-8-12(20(22,23)24)17(15(11)21)27-9-3-2-4-13(27)28/h7-8,10,25H,2-6,9H2,1H3

InChIKey

GDXHMHWPNWMZGI-UHFFFAOYSA-N

Compound name

1-[2-chloro-3-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-(trifluoromethyl)phenyl]piperidin-2-one

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]+	442.11398	197.2
[M+Na]+	464.09592	207.5
[M-H]-	440.09942	201.4
[M+NH4]+	459.14052	200.0
[M+K]+	480.06986	197.9
[M+H-H2O]+	424.10396	186.0
[M+HCOO]-	486.10490	203.2
[M+CH3COO]-	500.12055	226.9
[M+Na-2H]-	462.08137	191.6
[M]+	441.10615	195.8
[M]-	441.10725	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.11398

197.2

[M+Na]+

464.09592

207.5

[M-H]-

440.09942

201.4

[M+NH4]+

459.14052

200.0

[M+K]+

480.06986

197.9

[M+H-H2O]+

424.10396

186.0

[M+HCOO]-

486.10490

203.2

[M+CH3COO]-

500.12055

226.9

[M+Na-2H]-

462.08137

191.6

[M]+

441.10615

195.8

[M]-

441.10725

195.8

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

Cypyrafluone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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