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

2328
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 128.4
[M+Na]+ 200.99563 137.6
[M-H]- 176.99913 128.6
[M+NH4]+ 196.04023 149.2
[M+K]+ 216.96957 134.4
[M+H-H2O]+ 161.00367 120.8
[M+HCOO]- 223.00461 143.7
[M+CH3COO]- 237.02026 177.3
[M+Na-2H]- 198.98108 133.1
[M]+ 178.00586 125.8
[M]- 178.00696 125.8
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