PubChemLite - Bipyrazone (C20H19F3N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1C(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)C(F)(F)F)S(=O)(=O)C)C

InChI

InChI=1S/C20H19F3N4O5S/c1-10-14(9-26(3)24-10)19(29)32-18-16(11(2)25-27(18)4)17(28)13-7-6-12(20(21,22)23)8-15(13)33(5,30)31/h6-9H,1-5H3

InChIKey

LALGZGDVRILFNW-UHFFFAOYSA-N

Compound name

[2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-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]+	485.11008	207.7
[M+Na]+	507.09202	219.9
[M-H]-	483.09552	212.2
[M+NH4]+	502.13662	214.9
[M+K]+	523.06596	215.3
[M+H-H2O]+	467.10006	198.2
[M+HCOO]-	529.10100	217.6
[M+CH3COO]-	543.11665	234.4
[M+Na-2H]-	505.07747	202.8
[M]+	484.10225	215.1
[M]-	484.10335	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.11008

207.7

[M+Na]+

507.09202

219.9

[M-H]-

483.09552

212.2

[M+NH4]+

502.13662

214.9

[M+K]+

523.06596

215.3

[M+H-H2O]+

467.10006

198.2

[M+HCOO]-

529.10100

217.6

[M+CH3COO]-

543.11665

234.4

[M+Na-2H]-

505.07747

202.8

[M]+

484.10225

215.1

[M]-

484.10335

215.1

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

Bipyrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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