CID 165362506

Dtxsid301348668

Structural Information

Molecular Formula
C7H8F5NO3S
SMILES
C(C(C(=O)O)N)S/C(=C(/C(F)(F)F)\OCF)/F
InChI
InChI=1S/C7H8F5NO3S/c8-2-16-4(7(10,11)12)5(9)17-1-3(13)6(14)15/h3H,1-2,13H2,(H,14,15)/b5-4-
InChIKey
KBSCOPZRFNAYCJ-PLNGDYQASA-N
Compound name
2-amino-3-[(Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

281.0145 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.021776 151.4
[M+Na]+ 304.003718 156.5
[M-H]- 280.007224 142.7
[M+NH4]+ 299.048323 165.6
[M+K]+ 319.977658 154.0
[M+H-H2O]+ 264.011760 141.7
[M+HCOO]- 326.012701 158.4
[M+CH3COO]- 340.028351 196.1
[M+Na-2H]- 301.989166 147.2
[M]+ 281.01395142 144.8
[M]- 281.01504858 144.8
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.