CID 5190637

Oprea1_201639

Structural Information

Molecular Formula
C23H24ClN3O3S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.09476 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10204 214.4
[M+Na]+ 512.08398 227.4
[M+NH4]+ 507.12858 220.5
[M+K]+ 528.05792 220.2
[M-H]- 488.08748 218.9
[M+Na-2H]- 510.06943 220.5
[M]+ 489.09421 218.7
[M]- 489.09531 218.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.