CID 688281

54022-99-0

Structural Information

Molecular Formula
C12H7F3O3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C(=O)O
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey
ADRFTNFHVKVATK-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

151
Patents

256.03473 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04201 159.4
[M+Na]+ 279.02395 168.5
[M+NH4]+ 274.06855 164.2
[M+K]+ 294.99789 165.9
[M-H]- 255.02745 157.9
[M+Na-2H]- 277.00940 163.0
[M]+ 256.03418 160.0
[M]- 256.03528 160.0
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