PubChemLite - Oprea1_201639 (C23H24ClN3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)N3C(=C(C(=N3)C)SC4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3

InChIKey

GRDJAKFZZVEZRY-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

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]+	490.10204	216.7
[M+Na]+	512.08398	226.8
[M-H]-	488.08748	227.1
[M+NH4]+	507.12858	226.0
[M+K]+	528.05792	219.5
[M+H-H2O]+	472.09202	209.8
[M+HCOO]-	534.09296	220.1
[M+CH3COO]-	548.10861	225.1
[M+Na-2H]-	510.06943	209.3
[M]+	489.09421	223.2
[M]-	489.09531	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.10204

216.7

[M+Na]+

512.08398

226.8

[M-H]-

488.08748

227.1

[M+NH4]+

507.12858

226.0

[M+K]+

528.05792

219.5

[M+H-H2O]+

472.09202

209.8

[M+HCOO]-

534.09296

220.1

[M+CH3COO]-

548.10861

225.1

[M+Na-2H]-

510.06943

209.3

[M]+

489.09421

223.2

[M]-

489.09531

223.2

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

Oprea1_201639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe