CID 2267955

7-butoxy-4-(trifluoromethyl)-2h-chromen-2-one

Structural Information

Molecular Formula
C14H13F3O3
SMILES
CCCCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H13F3O3/c1-2-3-6-19-9-4-5-10-11(14(15,16)17)8-13(18)20-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3
InChIKey
BXGYIRIVTYGQAU-UHFFFAOYSA-N
Compound name
7-butoxy-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

286.08167 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08895 159.8
[M+Na]+ 309.07089 170.2
[M-H]- 285.07439 161.6
[M+NH4]+ 304.11549 175.9
[M+K]+ 325.04483 167.5
[M+H-H2O]+ 269.07893 150.9
[M+HCOO]- 331.07987 177.6
[M+CH3COO]- 345.09552 200.6
[M+Na-2H]- 307.05634 166.2
[M]+ 286.08112 161.6
[M]- 286.08222 161.6
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.