CID 2782722

5-[4-(trifluoromethyl)phenyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C12H7F3O3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey
NFALWHMESUMVKK-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethyl)phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
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 149.1
[M+Na]+ 279.02395 158.5
[M-H]- 255.02745 152.1
[M+NH4]+ 274.06855 165.8
[M+K]+ 294.99789 156.1
[M+H-H2O]+ 239.03199 141.1
[M+HCOO]- 301.03293 167.6
[M+CH3COO]- 315.04858 189.7
[M+Na-2H]- 277.00940 152.8
[M]+ 256.03418 146.9
[M]- 256.03528 146.9
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