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]+ 371.02925 177.8
[M+Na]+ 393.01119 191.0
[M-H]- 369.01469 182.4
[M+NH4]+ 388.05579 190.8
[M+K]+ 408.98513 185.7
[M+H-H2O]+ 353.01923 168.6
[M+HCOO]- 415.02017 190.0
[M+CH3COO]- 429.03582 212.8
[M+Na-2H]- 390.99664 182.0
[M]+ 370.02142 181.5
[M]- 370.02252 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.