CID 15959323

N-[1-benzyl-3-(4-chlorophenyl)sulfonyl-4,5-dimethyl-pyrrol-2-yl]-2,2,2-trifluoro-acetamide

Structural Information

Molecular Formula
C21H18ClF3N2O3S
SMILES
CC1=C(N(C(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)NC(=O)C(F)(F)F)CC3=CC=CC=C3)C
InChI
InChI=1S/C21H18ClF3N2O3S/c1-13-14(2)27(12-15-6-4-3-5-7-15)19(26-20(28)21(23,24)25)18(13)31(29,30)17-10-8-16(22)9-11-17/h3-11H,12H2,1-2H3,(H,26,28)
InChIKey
GNKZSHBMBKQCAK-UHFFFAOYSA-N
Compound name
N-[1-benzyl-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.06787 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07515 205.8
[M+Na]+ 493.05709 215.9
[M-H]- 469.06059 211.7
[M+NH4]+ 488.10169 215.9
[M+K]+ 509.03103 208.2
[M+H-H2O]+ 453.06513 195.8
[M+HCOO]- 515.06607 213.9
[M+CH3COO]- 529.08172 231.4
[M+Na-2H]- 491.04254 204.0
[M]+ 470.06732 209.3
[M]- 470.06842 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.