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]+ 159.008606 123.2
[M+Na]+ 180.990548 129.7
[M-H]- 156.994054 121.8
[M+NH4]+ 176.035153 139.0
[M+K]+ 196.964488 130.8
[M+H-H2O]+ 140.998590 112.2
[M+HCOO]- 202.999531 134.6
[M+CH3COO]- 217.015181 173.6
[M+Na-2H]- 178.975996 127.2
[M]+ 158.00078142 127.3
[M]- 158.00187858 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.