CID 139594321

(9-pentafluoro(5)sulfide)-perfluorononanoic acid

Structural Information

Molecular Formula
C9HF21O2S
SMILES
C(=O)(C(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)(F)F)O
InChI
InChI=1S/C9HF21O2S/c10-2(11,1(31)32)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)33(26,27,28,29)30/h(H,31,32)
InChIKey
BFUDGDVNRICWJX-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-lambda6-sulfanyl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

571.9362 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.94348 176.3
[M+Na]+ 594.92542 179.7
[M-H]- 570.92892 182.3
[M+NH4]+ 589.97002 185.3
[M+K]+ 610.89936 189.9
[M+H-H2O]+ 554.93346 166.1
[M+HCOO]- 616.93440 191.4
[M+CH3COO]- 630.95005 243.1
[M+Na-2H]- 592.91087 175.5
[M]+ 571.93565 173.0
[M]- 571.93675 173.0
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.