CID 10662427

Chembl129342

Structural Information

Molecular Formula
C20H18O3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)/C1
InChI
InChI=1S/C20H18O3/c21-19-9-5-4-8-17(19)14-15-10-12-18(13-11-15)23-20(22)16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9H2/b17-14+
InChIKey
WXBZKFIRSGJCHL-SAPNQHFASA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

306.12558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13286 171.9
[M+Na]+ 329.11480 176.4
[M-H]- 305.11830 180.5
[M+NH4]+ 324.15940 185.6
[M+K]+ 345.08874 171.6
[M+H-H2O]+ 289.12284 162.7
[M+HCOO]- 351.12378 191.4
[M+CH3COO]- 365.13943 202.7
[M+Na-2H]- 327.10025 173.5
[M]+ 306.12503 168.1
[M]- 306.12613 168.1
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.