CID 20461036

2,4,6-trifluorobenzene-1-thiol

Structural Information

Molecular Formula
C6H3F3S
SMILES
C1=C(C=C(C(=C1F)S)F)F
InChI
InChI=1S/C6H3F3S/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey
XMJMBGTVPJEHKN-UHFFFAOYSA-N
Compound name
2,4,6-trifluorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

163.99075 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.99803 120.8
[M+Na]+ 186.97997 132.4
[M-H]- 162.98347 121.9
[M+NH4]+ 182.02457 142.8
[M+K]+ 202.95391 129.2
[M+H-H2O]+ 146.98801 113.5
[M+HCOO]- 208.98895 137.7
[M+CH3COO]- 223.00460 177.9
[M+Na-2H]- 184.96542 123.5
[M]+ 163.99020 119.5
[M]- 163.99130 119.5
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

patents stripe