CID 3646527

106203-17-2

Structural Information

Molecular Formula
C7H6F7NO2
SMILES
COC(=O)C=C(C(C(C(F)(F)F)(F)F)(F)F)N
InChI
InChI=1S/C7H6F7NO2/c1-17-4(16)2-3(15)5(8,9)6(10,11)7(12,13)14/h2H,15H2,1H3
InChIKey
ADUVQDXZSJUGJY-UHFFFAOYSA-N
Compound name
methyl 3-amino-4,4,5,5,6,6,6-heptafluorohex-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

269.0287 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03598 147.3
[M+Na]+ 292.01792 155.1
[M-H]- 268.02142 138.5
[M+NH4]+ 287.06252 162.7
[M+K]+ 307.99186 153.3
[M+H-H2O]+ 252.02596 137.6
[M+HCOO]- 314.02690 157.9
[M+CH3COO]- 328.04255 197.2
[M+Na-2H]- 290.00337 149.2
[M]+ 269.02815 136.1
[M]- 269.02925 136.1
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.