CID 13026918

2-(benzyloxy)-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C15H11F3O3
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H11F3O3/c16-15(17,18)11-6-7-13(12(8-11)14(19)20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKey
HWGYOFVHXMEEJT-UHFFFAOYSA-N
Compound name
2-phenylmethoxy-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

296.06604 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07332 162.3
[M+Na]+ 319.05526 170.4
[M-H]- 295.05876 164.0
[M+NH4]+ 314.09986 176.6
[M+K]+ 335.02920 166.1
[M+H-H2O]+ 279.06330 152.6
[M+HCOO]- 341.06424 179.8
[M+CH3COO]- 355.07989 198.8
[M+Na-2H]- 317.04071 165.6
[M]+ 296.06549 159.6
[M]- 296.06659 159.6
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

patents stripe