CID 53432502

29811-19-6

Structural Information

Molecular Formula
C14H8F12O5S
SMILES
C1=CC=C(C(=C1)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/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)
InChIKey
QHMPIVAEBDCRKE-UHFFFAOYSA-N
Compound name
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.9901 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.99738 188.8
[M+Na]+ 538.97932 188.3
[M+NH4]+ 534.02392 187.3
[M+K]+ 554.95326 187.0
[M-H]- 514.98282 183.1
[M+Na-2H]- 536.96477 186.4
[M]+ 515.98955 186.9
[M]- 515.99065 186.9
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.