PubChemLite - Pyrazole derivative 34 (C23H17Cl2F3N4O2S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(N(N=C1C2=NN=C(S2)C3(CCC3)C(F)(F)F)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H17Cl2F3N4O2S2/c1-36(33,34)19-17(20-29-30-21(35-20)22(11-4-12-22)23(26,27)28)31-32(16-6-3-2-5-15(16)25)18(19)13-7-9-14(24)10-8-13/h2-3,5-10H,4,11-12H2,1H3

InChIKey

JEHNKOMECQRUIV-UHFFFAOYSA-N

Compound name

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole

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]+	573.01948	212.6
[M+Na]+	595.00142	224.0
[M-H]-	571.00492	220.0
[M+NH4]+	590.04602	213.7
[M+K]+	610.97536	218.1
[M+H-H2O]+	555.00946	197.1
[M+HCOO]-	617.01040	208.9
[M+CH3COO]-	631.02605	219.4
[M+Na-2H]-	592.98687	208.9
[M]+	572.01165	226.3
[M]-	572.01275	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.01948

212.6

[M+Na]+

595.00142

224.0

[M-H]-

571.00492

220.0

[M+NH4]+

590.04602

213.7

[M+K]+

610.97536

218.1

[M+H-H2O]+

555.00946

197.1

[M+HCOO]-

617.01040

208.9

[M+CH3COO]-

631.02605

219.4

[M+Na-2H]-

592.98687

208.9

[M]+

572.01165

226.3

[M]-

572.01275

226.3

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

Pyrazole derivative 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe