CID 10568865

Chembl131988

Structural Information

Molecular Formula
C21H20O4
SMILES
COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=C/3\CCCCC3=O
InChI
InChI=1S/C21H20O4/c1-24-18-12-8-16(9-13-18)21(23)25-19-10-6-15(7-11-19)14-17-4-2-3-5-20(17)22/h6-14H,2-5H2,1H3/b17-14+
InChIKey
TYGIXEIAJFJNGJ-SAPNQHFASA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

336.13617 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 179.1
[M+Na]+ 359.12539 183.9
[M-H]- 335.12889 187.9
[M+NH4]+ 354.16999 191.8
[M+K]+ 375.09933 179.7
[M+H-H2O]+ 319.13343 169.6
[M+HCOO]- 381.13437 198.4
[M+CH3COO]- 395.15002 209.0
[M+Na-2H]- 357.11084 179.6
[M]+ 336.13562 177.5
[M]- 336.13672 177.5
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.