CID 457005

Chembl135566

Structural Information

Molecular Formula
C18H14F2N2O
SMILES
C1C2=CC=CC=C2C(O1)(CN3C=CN=C3)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C18H14F2N2O/c19-14-5-6-16(17(20)9-14)18(11-22-8-7-21-12-22)15-4-2-1-3-13(15)10-23-18/h1-9,12H,10-11H2
InChIKey
JKIKEPNBNHAHQE-UHFFFAOYSA-N
Compound name
1-[[1-(2,4-difluorophenyl)-3H-2-benzofuran-1-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

312.10742 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11470 168.6
[M+Na]+ 335.09664 179.1
[M-H]- 311.10014 175.6
[M+NH4]+ 330.14124 185.6
[M+K]+ 351.07058 174.0
[M+H-H2O]+ 295.10468 158.1
[M+HCOO]- 357.10562 187.6
[M+CH3COO]- 371.12127 180.5
[M+Na-2H]- 333.08209 170.8
[M]+ 312.10687 168.0
[M]- 312.10797 168.0
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