CID 913105

Methyl {[2-oxo-4-(trifluoromethyl)-2h-chromen-7-yl]oxy}acetate

Structural Information

Molecular Formula
C13H9F3O5
SMILES
COC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI
InChI=1S/C13H9F3O5/c1-19-12(18)6-20-7-2-3-8-9(13(14,15)16)5-11(17)21-10(8)4-7/h2-5H,6H2,1H3
InChIKey
WGDGLHDMXWBFIU-UHFFFAOYSA-N
Compound name
methyl 2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.04022 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04750 159.2
[M+Na]+ 325.02944 169.8
[M-H]- 301.03294 161.3
[M+NH4]+ 320.07404 174.3
[M+K]+ 341.00338 168.6
[M+H-H2O]+ 285.03748 150.3
[M+HCOO]- 347.03842 177.0
[M+CH3COO]- 361.05407 201.3
[M+Na-2H]- 323.01489 165.4
[M]+ 302.03967 162.2
[M]- 302.04077 162.2
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.