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]+ 351.08388 177.4
[M+Na]+ 373.06582 188.5
[M-H]- 349.06932 181.6
[M+NH4]+ 368.11042 190.0
[M+K]+ 389.03976 184.4
[M+H-H2O]+ 333.07386 167.0
[M+HCOO]- 395.07480 193.7
[M+CH3COO]- 409.09045 210.8
[M+Na-2H]- 371.05127 182.1
[M]+ 350.07605 178.5
[M]- 350.07715 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.