CID 131853137

Ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

Structural Information

Molecular Formula
C8H9F7O2S
SMILES
CCOC(=O)CC(C(C(C(F)(F)F)(F)F)(F)F)S
InChI
InChI=1S/C8H9F7O2S/c1-2-17-5(16)3-4(18)6(9,10)7(11,12)8(13,14)15/h4,18H,2-3H2,1H3
InChIKey
JFPGSWFWUDMPOT-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.02115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02843 183.1
[M+Na]+ 325.01037 184.2
[M+NH4]+ 320.05497 183.4
[M+K]+ 340.98431 180.7
[M-H]- 301.01387 173.8
[M+Na-2H]- 322.99582 179.5
[M]+ 302.02060 180.4
[M]- 302.02170 180.4
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