CID 13398693

5-(trifluoromethyl)thiolan-3-one

Structural Information

Molecular Formula
C5H5F3OS
SMILES
C1C(SCC1=O)C(F)(F)F
InChI
InChI=1S/C5H5F3OS/c6-5(7,8)4-1-3(9)2-10-4/h4H,1-2H2
InChIKey
SPDDPIMIZNZXDX-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)thiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

170.00133 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.00861 128.1
[M+Na]+ 192.99055 137.0
[M-H]- 168.99405 128.1
[M+NH4]+ 188.03515 150.9
[M+K]+ 208.96449 135.2
[M+H-H2O]+ 152.99859 121.4
[M+HCOO]- 214.99953 142.2
[M+CH3COO]- 229.01518 174.2
[M+Na-2H]- 190.97600 129.1
[M]+ 170.00078 123.8
[M]- 170.00188 123.8
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