CID 21954450

7-difluoromethylperfluoroheptane-1-sulfonic acid

Structural Information

Molecular Formula
C8H2F16O3S
SMILES
C(C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H2F16O3S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)28(25,26)27/h1H,(H,25,26,27)
InChIKey
DHYPEWXXSPZJNA-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

481.94693 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.95421 162.2
[M+Na]+ 504.93615 166.1
[M-H]- 480.93965 168.4
[M+NH4]+ 499.98075 171.1
[M+K]+ 520.91009 173.7
[M+H-H2O]+ 464.94419 151.6
[M+HCOO]- 526.94513 180.5
[M+CH3COO]- 540.96078 228.7
[M+Na-2H]- 502.92160 160.9
[M]+ 481.94638 162.7
[M]- 481.94748 162.7
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

patents stripe