CID 14619016

N:2 ftseas n=2

Structural Information

Molecular Formula
C8H7F9O2S
SMILES
C(CSCC(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H7F9O2S/c9-5(10,1-2-20-3-4(18)19)6(11,12)7(13,14)8(15,16)17/h1-3H2,(H,18,19)
InChIKey
PNELWSDCUOTNRN-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.00232 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.00960 190.0
[M+Na]+ 360.99154 190.0
[M+NH4]+ 356.03614 189.1
[M+K]+ 376.96548 187.0
[M-H]- 336.99504 181.3
[M+Na-2H]- 358.97699 186.0
[M]+ 338.00177 187.3
[M]- 338.00287 187.3
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.