CID 7131611

3-[3-(trifluoromethyl)phenoxy]benzoic acid

Structural Information

Molecular Formula
C14H9F3O3
SMILES
C1=CC(=CC(=C1)OC2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H9F3O3/c15-14(16,17)10-4-2-6-12(8-10)20-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)
InChIKey
QQWGTGSIWXIDOA-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)phenoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

282.05038 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.057656 157.5
[M+Na]+ 305.039598 166.1
[M-H]- 281.043104 159.5
[M+NH4]+ 300.084203 172.5
[M+K]+ 321.013538 162.0
[M+H-H2O]+ 265.047640 148.1
[M+HCOO]- 327.048581 175.4
[M+CH3COO]- 341.064231 195.8
[M+Na-2H]- 303.025046 161.5
[M]+ 282.04983142 154.5
[M]- 282.05092858 154.5
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