CID 10497392

Chembl129386

Structural Information

Molecular Formula
C20H17ClO3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl)/C1
InChI
InChI=1S/C20H17ClO3/c21-17-9-7-15(8-10-17)20(23)24-18-11-5-14(6-12-18)13-16-3-1-2-4-19(16)22/h5-13H,1-4H2/b16-13+
InChIKey
RTKDXPAQOYIOHJ-DTQAZKPQSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.0866 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09388 178.5
[M+Na]+ 363.07582 184.9
[M-H]- 339.07932 187.4
[M+NH4]+ 358.12042 192.2
[M+K]+ 379.04976 178.5
[M+H-H2O]+ 323.08386 170.2
[M+HCOO]- 385.08480 193.5
[M+CH3COO]- 399.10045 207.5
[M+Na-2H]- 361.06127 179.0
[M]+ 340.08605 177.7
[M]- 340.08715 177.7
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.