CID 848780

7-benzyloxy-4-trifluoromethylcoumarin

Structural Information

Molecular Formula
C17H11F3O3
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
InChI
InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
WVKLERKKJXUPIK-UHFFFAOYSA-N
Compound name
7-phenylmethoxy-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

614
Patents

320.06604 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.073316 169.1
[M+Na]+ 343.055258 179.5
[M-H]- 319.058764 174.1
[M+NH4]+ 338.099863 183.1
[M+K]+ 359.029198 175.6
[M+H-H2O]+ 303.063300 158.5
[M+HCOO]- 365.064241 187.2
[M+CH3COO]- 379.079891 205.5
[M+Na-2H]- 341.040706 176.0
[M]+ 320.06549142 169.4
[M]- 320.06658858 169.4
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