CID 67844

S-ethyl trifluorothioacetate

Structural Information

Molecular Formula
C4H5F3OS
SMILES
CCSC(=O)C(F)(F)F
InChI
InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey
VGGUKFAVHPGNBF-UHFFFAOYSA-N
Compound name
S-ethyl 2,2,2-trifluoroethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

621
Patents

158.00133 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.008606 124.5
[M+Na]+ 180.990548 133.1
[M-H]- 156.994054 121.5
[M+NH4]+ 176.035153 146.0
[M+K]+ 196.964488 131.9
[M+H-H2O]+ 140.998590 117.8
[M+HCOO]- 202.999531 138.2
[M+CH3COO]- 217.015181 174.2
[M+Na-2H]- 178.975996 126.8
[M]+ 158.00078142 122.9
[M]- 158.00187858 122.9
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

patents stripe