PubChemLite - 1-[1-(benzenesulfonyl)-3,5-dimethyl-pyrazol-4-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (C22H19F4N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1S(=O)(=O)C2=CC=CC=C2)C)C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F

InChI

InChI=1S/C22H19F4N5O3S/c1-14-20(15(2)31(29-14)35(33,34)17-6-4-3-5-7-17)22(25,26)21(32,11-30-13-27-12-28-30)18-9-8-16(23)10-19(18)24/h3-10,12-13,32H,11H2,1-2H3

InChIKey

HNJDXXQSZZTSMW-UHFFFAOYSA-N

Compound name

1-[1-(benzenesulfonyl)-3,5-dimethylpyrazol-4-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	510.12175	215.8
[M+Na]+	532.10369	227.3
[M-H]-	508.10719	219.1
[M+NH4]+	527.14829	219.2
[M+K]+	548.07763	219.5
[M+H-H2O]+	492.11173	203.7
[M+HCOO]-	554.11267	222.1
[M+CH3COO]-	568.12832	234.1
[M+Na-2H]-	530.08914	214.6
[M]+	509.11392	217.5
[M]-	509.11502	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.12175

215.8

[M+Na]+

532.10369

227.3

[M-H]-

508.10719

219.1

[M+NH4]+

527.14829

219.2

[M+K]+

548.07763

219.5

[M+H-H2O]+

492.11173

203.7

[M+HCOO]-

554.11267

222.1

[M+CH3COO]-

568.12832

234.1

[M+Na-2H]-

530.08914

214.6

[M]+

509.11392

217.5

[M]-

509.11502

217.5

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

1-[1-(benzenesulfonyl)-3,5-dimethyl-pyrazol-4-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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