CID 487042

N-[3-(4-chlorophenyl)sulfonyl-5-iodo-2-thienyl]-2,2,2-trifluoro-acetamide

Structural Information

Molecular Formula
C12H6ClF3INO3S2
SMILES
C1=CC(=CC=C1S(=O)(=O)C2=C(SC(=C2)I)NC(=O)C(F)(F)F)Cl
InChI
InChI=1S/C12H6ClF3INO3S2/c13-6-1-3-7(4-2-6)23(20,21)8-5-9(17)22-10(8)18-11(19)12(14,15)16/h1-5H,(H,18,19)
InChIKey
KDKRUNTXGZCWJY-UHFFFAOYSA-N
Compound name
N-[3-(4-chlorophenyl)sulfonyl-5-iodothiophen-2-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.84744 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.85472 187.6
[M+Na]+ 517.83666 190.8
[M-H]- 493.84016 184.4
[M+NH4]+ 512.88126 197.7
[M+K]+ 533.81060 189.7
[M+H-H2O]+ 477.84470 176.8
[M+HCOO]- 539.84564 188.8
[M+CH3COO]- 553.86129 217.5
[M+Na-2H]- 515.82211 176.0
[M]+ 494.84689 187.0
[M]- 494.84799 187.0
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.