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]+ 171.008606 128.1
[M+Na]+ 192.990548 137.0
[M-H]- 168.994054 128.1
[M+NH4]+ 188.035153 150.9
[M+K]+ 208.964488 135.2
[M+H-H2O]+ 152.998590 121.4
[M+HCOO]- 214.999531 142.2
[M+CH3COO]- 229.015181 174.2
[M+Na-2H]- 190.975996 129.1
[M]+ 170.00078142 123.8
[M]- 170.00187858 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