CID 5906454

Nsc693438

Structural Information

Molecular Formula
C22H20O3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=CC=C3)/C1
InChI
InChI=1S/C22H20O3/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/h1-3,6-7,10-16H,4-5,8-9H2/b15-12+,19-16+
InChIKey
FZZDKGCMZNPEGV-JWVLYZBLSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.14124 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14852 180.0
[M+Na]+ 355.13046 184.0
[M-H]- 331.13396 188.3
[M+NH4]+ 350.17506 192.6
[M+K]+ 371.10440 178.1
[M+H-H2O]+ 315.13850 170.5
[M+HCOO]- 377.13944 199.0
[M+CH3COO]- 391.15509 207.2
[M+Na-2H]- 353.11591 180.5
[M]+ 332.14069 176.0
[M]- 332.14179 176.1
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.