CID 10689199

Chembl338834

Structural Information

Molecular Formula
C22H19FO3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)F)/C1
InChI
InChI=1S/C22H19FO3/c23-19-10-5-16(6-11-19)9-14-22(25)26-20-12-7-17(8-13-20)15-18-3-1-2-4-21(18)24/h5-15H,1-4H2/b14-9+,18-15+
InChIKey
CTZBRFXRGILPQU-ZUJOODJSSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-fluorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.13184 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13912 183.1
[M+Na]+ 373.12106 188.1
[M-H]- 349.12456 190.4
[M+NH4]+ 368.16566 195.3
[M+K]+ 389.09500 181.8
[M+H-H2O]+ 333.12910 172.8
[M+HCOO]- 395.13004 201.0
[M+CH3COO]- 409.14569 211.0
[M+Na-2H]- 371.10651 182.3
[M]+ 350.13129 178.6
[M]- 350.13239 178.6
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

No patent data available for this compound.