CID 13553899

104939-25-5

Structural Information

Molecular Formula
C9H5F7O3
SMILES
COC(=O)C1=CC=C(O1)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H5F7O3/c1-18-6(17)4-2-3-5(19-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3
InChIKey
KSZFPYHYSBXOPG-UHFFFAOYSA-N
Compound name
methyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.0127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01998 150.9
[M+Na]+ 317.00192 160.8
[M-H]- 293.00542 147.0
[M+NH4]+ 312.04652 166.6
[M+K]+ 332.97586 159.9
[M+H-H2O]+ 277.00996 141.3
[M+HCOO]- 339.01090 163.0
[M+CH3COO]- 353.02655 198.4
[M+Na-2H]- 314.98737 155.1
[M]+ 294.01215 144.7
[M]- 294.01325 144.7
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.