CID 84662372

1780856-81-6

Structural Information

Molecular Formula
C4H5F3O3S
SMILES
C1C(CS1(=O)=O)(C(F)(F)F)O
InChI
InChI=1S/C4H5F3O3S/c5-4(6,7)3(8)1-11(9,10)2-3/h8H,1-2H2
InChIKey
PQWPBKQGPAJRQA-UHFFFAOYSA-N
Compound name
1,1-dioxo-3-(trifluoromethyl)thietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.99115 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99843 128.1
[M+Na]+ 212.98037 136.2
[M-H]- 188.98387 127.2
[M+NH4]+ 208.02497 144.5
[M+K]+ 228.95431 137.1
[M+H-H2O]+ 172.98841 118.6
[M+HCOO]- 234.98935 140.1
[M+CH3COO]- 249.00500 176.7
[M+Na-2H]- 210.96582 133.2
[M]+ 189.99060 134.4
[M]- 189.99170 134.4
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.