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
2
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 218.6
[M+Na]+ 673.18276 221.2
[M-H]- 649.18626 220.6
[M+NH4]+ 668.22736 229.0
[M+K]+ 689.15670 231.1
[M+H-H2O]+ 633.19080 209.6
[M+HCOO]- 695.19174 227.2
[M+CH3COO]- 709.20739 259.4
[M+Na-2H]- 671.16821 209.4
[M]+ 650.19299 218.3
[M]- 650.19409 218.3
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.