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
2
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 154.4
[M+Na]+ 325.01037 161.6
[M-H]- 301.01387 145.8
[M+NH4]+ 320.05497 169.4
[M+K]+ 340.98431 159.6
[M+H-H2O]+ 285.01841 144.0
[M+HCOO]- 347.01935 158.9
[M+CH3COO]- 361.03500 201.3
[M+Na-2H]- 322.99582 153.8
[M]+ 302.02060 148.5
[M]- 302.02170 148.5
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