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]+ 495.854716 187.6
[M+Na]+ 517.836658 190.8
[M-H]- 493.840164 184.4
[M+NH4]+ 512.881263 197.7
[M+K]+ 533.810598 189.7
[M+H-H2O]+ 477.844700 176.8
[M+HCOO]- 539.845641 188.8
[M+CH3COO]- 553.861291 217.5
[M+Na-2H]- 515.822106 176.0
[M]+ 494.84689142 187.0
[M]- 494.84798858 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.