CID 4182486

477320-66-4

Structural Information

Molecular Formula
C15H8ClF5OS
SMILES
C1=CC(=CC=C1C(=O)CCSC2=C(C(=C(C(=C2F)F)F)F)F)Cl
InChI
InChI=1S/C15H8ClF5OS/c16-8-3-1-7(2-4-8)9(22)5-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h1-4H,5-6H2
InChIKey
MYZOEAHOCKEPJI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.99045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.99773 167.7
[M+Na]+ 388.97967 180.1
[M-H]- 364.98317 169.0
[M+NH4]+ 384.02427 182.4
[M+K]+ 404.95361 171.8
[M+H-H2O]+ 348.98771 157.4
[M+HCOO]- 410.98865 176.1
[M+CH3COO]- 425.00430 214.9
[M+Na-2H]- 386.96512 164.0
[M]+ 365.98990 168.7
[M]- 365.99100 168.7
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

No patent data available for this compound.