CID 487039

Acetamide, n-[5-bromo-3-[(4-chlorophenyl)sulfonyl]-2-thienyl]-2,2,2-trifluoro-

Structural Information

Molecular Formula
C12H6BrClF3NO3S2
SMILES
C1=CC(=CC=C1S(=O)(=O)C2=C(SC(=C2)Br)NC(=O)C(F)(F)F)Cl
InChI
InChI=1S/C12H6BrClF3NO3S2/c13-9-5-8(10(22-9)18-11(19)12(15,16)17)23(20,21)7-3-1-6(14)2-4-7/h1-5H,(H,18,19)
InChIKey
YJWVONGAHPITNX-UHFFFAOYSA-N
Compound name
N-[5-bromo-3-(4-chlorophenyl)sulfonylthiophen-2-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.8613 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.86858 173.2
[M+Na]+ 469.85052 187.4
[M-H]- 445.85402 179.7
[M+NH4]+ 464.89512 189.8
[M+K]+ 485.82446 171.9
[M+H-H2O]+ 429.85856 172.1
[M+HCOO]- 491.85950 177.6
[M+CH3COO]- 505.87515 216.0
[M+Na-2H]- 467.83597 175.7
[M]+ 446.86075 193.4
[M]- 446.86185 193.4
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.