CID 165362416

Dtxsid801347265

Structural Information

Molecular Formula
C7H6F9NO2S
SMILES
CN(CC(=O)O)SC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H6F9NO2S/c1-17(2-3(18)19)20-7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19)
InChIKey
JSVKCVNWEDSTGS-UHFFFAOYSA-N
Compound name
2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.99756 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.004836 157.8
[M+Na]+ 361.986778 164.6
[M-H]- 337.990284 146.8
[M+NH4]+ 357.031383 170.4
[M+K]+ 377.960718 162.5
[M+H-H2O]+ 321.994820 145.7
[M+HCOO]- 383.995761 160.0
[M+CH3COO]- 398.011411 210.1
[M+Na-2H]- 359.972226 158.3
[M]+ 338.99701142 147.1
[M]- 338.99810858 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.