CID 5449308

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

Structural Information

Molecular Formula
C17H10ClF3O4
SMILES
CC1=C(C=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)Cl
InChI
InChI=1S/C17H10ClF3O4/c1-8-6-10(3-5-12(8)18)24-15-14(23)11-4-2-9(22)7-13(11)25-16(15)17(19,20)21/h2-7,22H,1H3
InChIKey
VYVHGNFEWBJZCK-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-methylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.02197 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.029246 177.8
[M+Na]+ 393.011188 191.0
[M-H]- 369.014694 182.4
[M+NH4]+ 388.055793 190.8
[M+K]+ 408.985128 185.7
[M+H-H2O]+ 353.019230 168.6
[M+HCOO]- 415.020171 190.0
[M+CH3COO]- 429.035821 212.8
[M+Na-2H]- 390.996636 182.0
[M]+ 370.02142142 181.5
[M]- 370.02251858 181.5
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.