CID 68011

456-56-4

Structural Information

Molecular Formula
C7H5F3S
SMILES
C1=CC=C(C=C1)SC(F)(F)F
InChI
InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
InChIKey
YQQKTCBMKQQOSM-UHFFFAOYSA-N
Compound name
trifluoromethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1357
Patents

178.00641 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01369 137.5
[M+Na]+ 200.99563 147.3
[M+NH4]+ 196.04023 144.9
[M+K]+ 216.96957 139.4
[M-H]- 176.99913 135.7
[M+Na-2H]- 198.98108 142.7
[M]+ 178.00586 138.7
[M]- 178.00696 138.7
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

patents stripe