CID 84650716

3-(trifluoromethyl)thietan-3-ol

Structural Information

Molecular Formula
C4H5F3OS
SMILES
C1C(CS1)(C(F)(F)F)O
InChI
InChI=1S/C4H5F3OS/c5-4(6,7)3(8)1-9-2-3/h8H,1-2H2
InChIKey
UZKVYLSQUJJJIB-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)thietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.00133 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00861 123.2
[M+Na]+ 180.99055 129.7
[M-H]- 156.99405 121.8
[M+NH4]+ 176.03515 139.0
[M+K]+ 196.96449 130.8
[M+H-H2O]+ 140.99859 112.2
[M+HCOO]- 202.99953 134.6
[M+CH3COO]- 217.01518 173.6
[M+Na-2H]- 178.97600 127.2
[M]+ 158.00078 127.3
[M]- 158.00188 127.3
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

No patent data available for this compound.