CID 101654145

Dtxsid20893294

Structural Information

Molecular Formula
C23H34F12O5S
SMILES
CCCCCCCCCCCCCCC(C(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C23H34F12O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(41(37,38)39)17(36)40-15-19(26,27)21(30,31)23(34,35)22(32,33)20(28,29)18(24)25/h16,18H,2-15H2,1H3,(H,37,38,39)
InChIKey
HGQYTDUNPNGMOX-UHFFFAOYSA-N
Compound name
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1-oxohexadecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.19354 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.20082 170.7
[M+Na]+ 673.18276 171.3
[M+NH4]+ 668.22736 171.9
[M+K]+ 689.15670 172.3
[M-H]- 649.18626 170.1
[M+Na-2H]- 671.16821 169.4
[M]+ 650.19299 170.9
[M]- 650.19409 170.9
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.