CID 102026481

Schembl28411690

Structural Information

Molecular Formula
C9HF19O3S
SMILES
C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9HF19O3S/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)32(29,30)31/h(H,29,30,31)
InChIKey
URKPVRNLWSKUDD-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

549.9343 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.94158 170.2
[M+Na]+ 572.92352 173.1
[M-H]- 548.92702 178.5
[M+NH4]+ 567.96812 179.9
[M+K]+ 588.89746 183.3
[M+H-H2O]+ 532.93156 157.3
[M+HCOO]- 594.93250 190.3
[M+CH3COO]- 608.94815 237.8
[M+Na-2H]- 570.90897 169.6
[M]+ 549.93375 171.4
[M]- 549.93485 171.4
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.