CID 10592838

Chembl125360

Structural Information

Molecular Formula
C22H22O3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)CCC3=CC=CC=C3)/C1
InChI
InChI=1S/C22H22O3/c23-21-9-5-4-8-19(21)16-18-10-13-20(14-11-18)25-22(24)15-12-17-6-2-1-3-7-17/h1-3,6-7,10-11,13-14,16H,4-5,8-9,12,15H2/b19-16+
InChIKey
JVFZUBWCNVBIIU-KNTRCKAVSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.1569 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16418 180.9
[M+Na]+ 357.14612 184.5
[M-H]- 333.14962 189.1
[M+NH4]+ 352.19072 193.5
[M+K]+ 373.12006 179.3
[M+H-H2O]+ 317.15416 171.3
[M+HCOO]- 379.15510 199.7
[M+CH3COO]- 393.17075 208.6
[M+Na-2H]- 355.13157 181.4
[M]+ 334.15635 177.8
[M]- 334.15745 177.8
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.