CID 54759939

4-[(3r)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-n-(1,1-dioxothietan-3-yl)-2-methyl-benzamide

Structural Information

Molecular Formula
C22H19Cl2F3N2O3S
SMILES
CC1=C(C=CC(=C1)C2=NC[C@@](C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NC4CS(=O)(=O)C4
InChI
InChI=1S/C22H19Cl2F3N2O3S/c1-12-4-13(2-3-18(12)20(30)29-17-9-33(31,32)10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)/t21-/m0/s1
InChIKey
HPDWZGGPDQOWKB-NRFANRHFSA-N
Compound name
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

518.04456 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.05184 205.4
[M+Na]+ 541.03378 211.2
[M+NH4]+ 536.07838 208.4
[M+K]+ 557.00772 203.6
[M-H]- 517.03728 203.3
[M+Na-2H]- 539.01923 210.5
[M]+ 518.04401 205.5
[M]- 518.04511 205.5
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

patents stripe