CID 2782713

168618-48-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
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

No literature data available for this compound.

Patent stripe

patents stripe