CID 5451510

3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)-4h-chromen-4-one

Structural Information

Molecular Formula
C18H13F3O4
SMILES
CCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
InChI
InChI=1S/C18H13F3O4/c1-2-10-3-6-12(7-4-10)24-16-15(23)13-8-5-11(22)9-14(13)25-17(16)18(19,20)21/h3-9,22H,2H2,1H3
InChIKey
KXRCWQQJNIVXSY-UHFFFAOYSA-N
Compound name
3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0766 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.083876 177.4
[M+Na]+ 373.065818 188.5
[M-H]- 349.069324 181.6
[M+NH4]+ 368.110423 190.0
[M+K]+ 389.039758 184.4
[M+H-H2O]+ 333.073860 167.0
[M+HCOO]- 395.074801 193.7
[M+CH3COO]- 409.090451 210.8
[M+Na-2H]- 371.051266 182.1
[M]+ 350.07605142 178.5
[M]- 350.07714858 178.5
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.