CID 136758

940-76-1

Structural Information

Molecular Formula
C7H4F4S
SMILES
C1=CC(=CC=C1F)SC(F)(F)F
InChI
InChI=1S/C7H4F4S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
InChIKey
BTKQCAUEXFTVNT-UHFFFAOYSA-N
Compound name
1-fluoro-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

195.99698 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00426 130.3
[M+Na]+ 218.98620 140.3
[M-H]- 194.98970 129.4
[M+NH4]+ 214.03080 150.4
[M+K]+ 234.96014 136.7
[M+H-H2O]+ 178.99424 121.8
[M+HCOO]- 240.99518 144.4
[M+CH3COO]- 255.01083 181.3
[M+Na-2H]- 216.97165 133.8
[M]+ 195.99643 126.8
[M]- 195.99753 126.8
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