CID 2782716

3'-trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid

Structural Information

Molecular Formula
C14H9F3O2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19)
InChIKey
HCHDDXZTEVLXTP-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

101
Patents

266.05545 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06273 154.2
[M+Na]+ 289.04467 162.9
[M-H]- 265.04817 156.2
[M+NH4]+ 284.08927 169.9
[M+K]+ 305.01861 158.2
[M+H-H2O]+ 249.05271 145.1
[M+HCOO]- 311.05365 171.9
[M+CH3COO]- 325.06930 193.7
[M+Na-2H]- 287.03012 158.1
[M]+ 266.05490 149.8
[M]- 266.05600 149.8
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