CID 139595323

Perfluoro-6-oxoheptane-1-sulfonic acid

Structural Information

Molecular Formula
C7HF13O4S
SMILES
C(=O)(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
InChI
InChI=1S/C7HF13O4S/c8-2(9,1(21)3(10,11)12)4(13,14)5(15,16)6(17,18)7(19,20)25(22,23)24/h(H,22,23,24)
InChIKey
HVPUHNYWAIKMTO-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,7,7,7-tridecafluoro-6-oxoheptane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

427.93878 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.94606 169.4
[M+Na]+ 450.92800 158.0
[M-H]- 426.93150 159.4
[M+NH4]+ 445.97260 162.1
[M+K]+ 466.90194 174.8
[M+H-H2O]+ 410.93604 156.2
[M+HCOO]- 472.93698 173.0
[M+CH3COO]- 486.95263 217.6
[M+Na-2H]- 448.91345 173.0
[M]+ 427.93823 154.8
[M]- 427.93933 154.8
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.