CID 20437553

92886-04-9

Structural Information

Molecular Formula
C17H16F18O2S2
SMILES
CC(CCC(=O)O)(SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H16F18O2S2/c1-9(3-2-8(36)37,38-6-4-10(18,19)12(22,23)14(26,27)16(30,31)32)39-7-5-11(20,21)13(24,25)15(28,29)17(33,34)35/h2-7H2,1H3,(H,36,37)
InChIKey
IBWLYZQXVSGTFO-UHFFFAOYSA-N
Compound name
4,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

658.03046 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.03774 208.8
[M+Na]+ 681.01968 209.0
[M-H]- 657.02318 210.0
[M+NH4]+ 676.06428 216.5
[M+K]+ 696.99362 222.2
[M+H-H2O]+ 641.02772 195.8
[M+HCOO]- 703.02866 221.9
[M+CH3COO]- 717.04431 256.0
[M+Na-2H]- 679.00513 202.7
[M]+ 658.02991 209.9
[M]- 658.03101 209.9
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.