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
1
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]+ 282.02178 151.4
[M+Na]+ 304.00372 156.5
[M-H]- 280.00722 142.7
[M+NH4]+ 299.04832 165.6
[M+K]+ 319.97766 154.0
[M+H-H2O]+ 264.01176 141.7
[M+HCOO]- 326.01270 158.4
[M+CH3COO]- 340.02835 196.1
[M+Na-2H]- 301.98917 147.2
[M]+ 281.01395 144.8
[M]- 281.01505 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.