CID 721837

5-[3-(trifluoromethyl)phenyl]furfural

Structural Information

Molecular Formula
C12H7F3O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=O
InChI
InChI=1S/C12H7F3O2/c13-12(14,15)9-3-1-2-8(6-9)11-5-4-10(7-16)17-11/h1-7H
InChIKey
MRVWKXZQBOFMAW-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

168
Patents

240.03981 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.04709 145.6
[M+Na]+ 263.02903 155.9
[M-H]- 239.03253 149.9
[M+NH4]+ 258.07363 163.9
[M+K]+ 279.00297 153.3
[M+H-H2O]+ 223.03707 137.4
[M+HCOO]- 285.03801 166.4
[M+CH3COO]- 299.05366 189.3
[M+Na-2H]- 261.01448 150.8
[M]+ 240.03926 144.4
[M]- 240.04036 144.4
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