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

16
Patents

272.0106 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01788 147.6
[M+Na]+ 294.99982 155.7
[M-H]- 271.00332 139.2
[M+NH4]+ 290.04442 164.0
[M+K]+ 310.97376 152.9
[M+H-H2O]+ 255.00786 137.4
[M+HCOO]- 317.00880 153.2
[M+CH3COO]- 331.02445 195.1
[M+Na-2H]- 292.98527 148.1
[M]+ 272.01005 140.4
[M]- 272.01115 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