CID 11068643

Ethyl (1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)acetate

Structural Information

Molecular Formula
C8H7F9O4S
SMILES
CCOC(=O)CS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H7F9O4S/c1-2-21-4(18)3-22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3
InChIKey
XROHYIPGSYETHB-UHFFFAOYSA-N
Compound name
ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

369.99213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.99941 163.9
[M+Na]+ 392.98135 172.0
[M-H]- 368.98485 153.3
[M+NH4]+ 388.02595 162.6
[M+K]+ 408.95529 169.7
[M+H-H2O]+ 352.98939 152.5
[M+HCOO]- 414.99033 165.3
[M+CH3COO]- 429.00598 209.5
[M+Na-2H]- 390.96680 166.5
[M]+ 369.99158 155.7
[M]- 369.99268 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.