CID 92001096

Dtxsid701032576

Structural Information

Molecular Formula
C14H5F17O4S
SMILES
C1=CC(=CC=C1OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-1-3-6(4-2-5)36(32,33)34/h1-4H,(H,32,33,34)
InChIKey
CGJCEHIANRDODI-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.9637 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.97098 171.4
[M+Na]+ 614.95292 175.6
[M-H]- 590.95642 178.5
[M+NH4]+ 609.99752 181.2
[M+K]+ 630.92686 182.9
[M+H-H2O]+ 574.96096 194.2
[M+HCOO]- 636.96190 194.9
[M+CH3COO]- 650.97755 244.3
[M+Na-2H]- 612.93837 169.6
[M]+ 591.96315 172.8
[M]- 591.96425 172.8
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.