CID 4089698

2-(trifluoromethylsulfanyl)ethanol

Structural Information

Molecular Formula
C3H5F3OS
SMILES
C(CSC(F)(F)F)O
InChI
InChI=1S/C3H5F3OS/c4-3(5,6)8-2-1-7/h7H,1-2H2
InChIKey
KRRYVMQCWOCSCG-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

146.00133 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.00861 121.5
[M+Na]+ 168.99055 129.9
[M-H]- 144.99405 117.0
[M+NH4]+ 164.03515 142.7
[M+K]+ 184.96449 128.1
[M+H-H2O]+ 128.99859 115.0
[M+HCOO]- 190.99953 134.8
[M+CH3COO]- 205.01518 169.3
[M+Na-2H]- 166.97600 124.9
[M]+ 146.00078 119.0
[M]- 146.00188 119.0
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