CID 130779

115453-82-2

Structural Information

Molecular Formula
C12H9F3O3
SMILES
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI
InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
InChIKey
OLHOIERZAZMHGK-UHFFFAOYSA-N
Compound name
7-ethoxy-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

59
References

247
Patents

258.05038 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.057656 149.9
[M+Na]+ 281.039598 161.3
[M-H]- 257.043104 152.2
[M+NH4]+ 276.084203 167.2
[M+K]+ 297.013538 159.0
[M+H-H2O]+ 241.047640 141.5
[M+HCOO]- 303.048581 168.5
[M+CH3COO]- 317.064231 194.6
[M+Na-2H]- 279.025046 157.5
[M]+ 258.04983142 151.1
[M]- 258.05092858 151.1
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