CID 139594170

(8-pentafluoro(5)sulfide)-perfluorooctanoic acid

Structural Information

Molecular Formula
C8HF19O2S
SMILES
C(=O)(C(C(C(C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C8HF19O2S/c9-2(10,1(28)29)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)30(23,24,25,26)27/h(H,28,29)
InChIKey
AJBZTNALOBRIRR-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-8-(pentafluoro-lambda6-sulfanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

521.9394 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.94668 168.8
[M+Na]+ 544.92862 172.8
[M-H]- 520.93212 173.5
[M+NH4]+ 539.97322 177.0
[M+K]+ 560.90256 181.3
[M+H-H2O]+ 504.93666 159.7
[M+HCOO]- 566.93760 184.3
[M+CH3COO]- 580.95325 235.8
[M+Na-2H]- 542.91407 167.8
[M]+ 521.93885 165.6
[M]- 521.93995 165.6
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.