CID 623670

5-[2-chloro-5-(trifluoromethyl)phenyl]furfural

Structural Information

Molecular Formula
C12H6ClF3O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=O)Cl
InChI
InChI=1S/C12H6ClF3O2/c13-10-3-1-7(12(14,15)16)5-9(10)11-4-2-8(6-17)18-11/h1-6H
InChIKey
BDUFOVWZBTVLPY-UHFFFAOYSA-N
Compound name
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

274.00085 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00813 152.2
[M+Na]+ 296.99007 164.2
[M-H]- 272.99357 156.7
[M+NH4]+ 292.03467 170.2
[M+K]+ 312.96401 159.6
[M+H-H2O]+ 256.99811 144.7
[M+HCOO]- 318.99905 168.4
[M+CH3COO]- 333.01470 194.2
[M+Na-2H]- 294.97552 156.2
[M]+ 274.00030 153.6
[M]- 274.00140 153.6
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