CID 71545664

Dtxsid70895682

Structural Information

Molecular Formula
C10H11F7O2S
SMILES
CCSC(=O)C(CC(=O)C)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H11F7O2S/c1-3-20-7(19)6(4-5(2)18)8(11,12)9(13,14)10(15,16)17/h6H,3-4H2,1-2H3
InChIKey
MZZMFOVBQGDNTB-UHFFFAOYSA-N
Compound name
S-ethyl 3,3,4,4,5,5,5-heptafluoro-2-(2-oxopropyl)pentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.0368 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04408 160.9
[M+Na]+ 351.02602 167.3
[M-H]- 327.02952 152.0
[M+NH4]+ 346.07062 174.7
[M+K]+ 366.99996 164.7
[M+H-H2O]+ 311.03406 150.4
[M+HCOO]- 373.03500 164.0
[M+CH3COO]- 387.05065 207.0
[M+Na-2H]- 349.01147 158.4
[M]+ 328.03625 154.4
[M]- 328.03735 154.4
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

No patent data available for this compound.