CID 59378310

S-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate

Structural Information

Molecular Formula
C7H7F7OS
SMILES
CC(=O)SCCC(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C7H7F7OS/c1-4(15)16-3-2-5(8,6(9,10)11)7(12,13)14/h2-3H2,1H3
InChIKey
RRZDHOAZQMLOTR-UHFFFAOYSA-N
Compound name
S-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

272.0106 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.017876 147.6
[M+Na]+ 294.999818 155.7
[M-H]- 271.003324 139.2
[M+NH4]+ 290.044423 164.0
[M+K]+ 310.973758 152.9
[M+H-H2O]+ 255.007860 137.4
[M+HCOO]- 317.008801 153.2
[M+CH3COO]- 331.024451 195.1
[M+Na-2H]- 292.985266 148.1
[M]+ 272.01005142 140.4
[M]- 272.01114858 140.4
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