CID 85710598

Dtxsid601348667

Structural Information

Molecular Formula
C7H9F6NO3S
SMILES
C(C(C(=O)O)N)SC(C(C(F)(F)F)OCF)(F)F
InChI
InChI=1S/C7H9F6NO3S/c8-2-17-5(6(9,10)11)7(12,13)18-1-3(14)4(15)16/h3,5H,1-2,14H2,(H,15,16)
InChIKey
DLERFRKAVRRKQE-UHFFFAOYSA-N
Compound name
2-amino-3-[1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.02072 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02800 154.1
[M+Na]+ 324.00994 159.4
[M-H]- 300.01344 144.2
[M+NH4]+ 319.05454 167.5
[M+K]+ 339.98388 157.1
[M+H-H2O]+ 284.01798 143.8
[M+HCOO]- 346.01892 159.4
[M+CH3COO]- 360.03457 200.1
[M+Na-2H]- 321.99539 151.5
[M]+ 301.02017 146.9
[M]- 301.02127 146.9
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.