CID 5270599

Chembl109584

Structural Information

Molecular Formula
C13H9F3O4
SMILES
C1CC(=C(C1)C(=O)OC2=C(C(=C(C=C2)F)F)F)C(=O)O
InChI
InChI=1S/C13H9F3O4/c14-8-4-5-9(11(16)10(8)15)20-13(19)7-3-1-2-6(7)12(17)18/h4-5H,1-3H2,(H,17,18)
InChIKey
JZIHZYKJBICBNF-UHFFFAOYSA-N
Compound name
2-(2,3,4-trifluorophenoxy)carbonylcyclopentene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.0453 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05258 156.1
[M+Na]+ 309.03452 165.2
[M-H]- 285.03802 158.5
[M+NH4]+ 304.07912 173.0
[M+K]+ 325.00846 161.8
[M+H-H2O]+ 269.04256 147.7
[M+HCOO]- 331.04350 174.7
[M+CH3COO]- 345.05915 197.3
[M+Na-2H]- 307.01997 154.1
[M]+ 286.04475 153.6
[M]- 286.04585 153.6
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.