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
2
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 159.9
[M+Na]+ 360.99154 167.1
[M-H]- 336.99504 147.5
[M+NH4]+ 356.03614 172.4
[M+K]+ 376.96548 163.4
[M+H-H2O]+ 320.99958 148.3
[M+HCOO]- 383.00052 160.4
[M+CH3COO]- 397.01617 205.1
[M+Na-2H]- 358.97699 159.9
[M]+ 338.00177 149.2
[M]- 338.00287 149.2
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.