CID 66329679

1512289-45-0

Structural Information

Molecular Formula
C13H8F3NO3
SMILES
C1=CC(=CC(=C1)OC2=NC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H8F3NO3/c14-13(15,16)9-4-5-17-11(7-9)20-10-3-1-2-8(6-10)12(18)19/h1-7H,(H,18,19)
InChIKey
ZPUVCRJUNOOYTD-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

283.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.052896 157.5
[M+Na]+ 306.034838 166.4
[M-H]- 282.038344 158.2
[M+NH4]+ 301.079443 171.0
[M+K]+ 322.008778 162.4
[M+H-H2O]+ 266.042880 147.3
[M+HCOO]- 328.043821 174.4
[M+CH3COO]- 342.059471 195.5
[M+Na-2H]- 304.020286 162.1
[M]+ 283.04507142 154.7
[M]- 283.04616858 154.7
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