CID 138402803

Perfluoro-7-oxooctane-1-sulfonic acid

Structural Information

Molecular Formula
C8HF15O4S
SMILES
C(=O)(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
InChI
InChI=1S/C8HF15O4S/c9-2(10,1(24)3(11,12)13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)28(25,26)27/h(H,25,26,27)
InChIKey
OTPHSARACINGEX-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-oxooctane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

477.9356 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.94288 160.7
[M+Na]+ 500.92482 164.9
[M-H]- 476.92832 168.4
[M+NH4]+ 495.96942 170.7
[M+K]+ 516.89876 171.8
[M+H-H2O]+ 460.93286 150.3
[M+HCOO]- 522.93380 180.0
[M+CH3COO]- 536.94945 226.3
[M+Na-2H]- 498.91027 159.5
[M]+ 477.93505 162.1
[M]- 477.93615 162.1
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.