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

literature stripe

Patent stripe

patents stripe