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
1
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]+ 340.00484 157.8
[M+Na]+ 361.98678 164.6
[M-H]- 337.99028 146.8
[M+NH4]+ 357.03138 170.4
[M+K]+ 377.96072 162.5
[M+H-H2O]+ 321.99482 145.7
[M+HCOO]- 383.99576 160.0
[M+CH3COO]- 398.01141 210.1
[M+Na-2H]- 359.97223 158.3
[M]+ 338.99701 147.1
[M]- 338.99811 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.