PubChemLite - Fenpyrazone (C22H22ClF3N4O6S)

Structural Information

Molecular Formula

SMILES

CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)COCC(F)(F)F)Cl)OC(=O)C3=CN(N=C3C)C

InChI

InChI=1S/C22H22ClF3N4O6S/c1-5-30-20(36-21(32)15-9-29(3)28-12(15)2)14(8-27-30)19(31)13-6-7-17(37(4,33)34)16(18(13)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3

InChIKey

NWBFHIJKEYFVND-UHFFFAOYSA-N

Compound name

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethylpyrazol-3-yl] 1,3-dimethylpyrazole-4-carboxylate

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]+	563.09738	222.9
[M+Na]+	585.07932	234.1
[M-H]-	561.08282	227.1
[M+NH4]+	580.12392	227.6
[M+K]+	601.05326	228.9
[M+H-H2O]+	545.08736	213.1
[M+HCOO]-	607.08830	227.8
[M+CH3COO]-	621.10395	245.2
[M+Na-2H]-	583.06477	217.5
[M]+	562.08955	234.2
[M]-	562.09065	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.09738

222.9

[M+Na]+

585.07932

234.1

[M-H]-

561.08282

227.1

[M+NH4]+

580.12392

227.6

[M+K]+

601.05326

228.9

[M+H-H2O]+

545.08736

213.1

[M+HCOO]-

607.08830

227.8

[M+CH3COO]-

621.10395

245.2

[M+Na-2H]-

583.06477

217.5

[M]+

562.08955

234.2

[M]-

562.09065

234.2

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

Fenpyrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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