CID 429730

40630-22-6

Structural Information

Molecular Formula
C5H3F9O2S
SMILES
CS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C5H3F9O2S/c1-17(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
InChIKey
UEVZLRBJDKYWDS-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4-nonafluoro-4-methylsulfonylbutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

297.971 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.97828 146.9
[M+Na]+ 320.96022 156.5
[M-H]- 296.96372 136.9
[M+NH4]+ 316.00482 161.7
[M+K]+ 336.93416 153.9
[M+H-H2O]+ 280.96826 136.0
[M+HCOO]- 342.96920 149.5
[M+CH3COO]- 356.98485 198.2
[M+Na-2H]- 318.94567 150.8
[M]+ 297.97045 136.2
[M]- 297.97155 136.2
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

patents stripe