CID 4088693

477320-12-0

Structural Information

Molecular Formula
C15H8BrF5OS
SMILES
C1=CC(=CC=C1C(=O)CCSC2=C(C(=C(C(=C2F)F)F)F)F)Br
InChI
InChI=1S/C15H8BrF5OS/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
AFUXKHLHWMXAQT-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.93994 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.94722 173.5
[M+Na]+ 432.92916 187.9
[M-H]- 408.93266 177.4
[M+NH4]+ 427.97376 189.3
[M+K]+ 448.90310 172.9
[M+H-H2O]+ 392.93720 168.6
[M+HCOO]- 454.93814 184.4
[M+CH3COO]- 468.95379 219.1
[M+Na-2H]- 430.91461 171.4
[M]+ 409.93939 190.5
[M]- 409.94049 190.5
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.