CID 465680

Chembl288971

Structural Information

Molecular Formula
C24H20ClNO3
SMILES
C1CN(CC2=CC=CC=C21)C(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H20ClNO3/c25-20-10-11-22(21(14-20)24(28)18-7-2-1-3-8-18)29-16-23(27)26-13-12-17-6-4-5-9-19(17)15-26/h1-11,14H,12-13,15-16H2
InChIKey
VOPBCQVAHCZHRV-UHFFFAOYSA-N
Compound name
2-(2-benzoyl-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.11316 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12044 195.6
[M+Na]+ 428.10238 201.4
[M-H]- 404.10588 203.5
[M+NH4]+ 423.14698 205.6
[M+K]+ 444.07632 194.6
[M+H-H2O]+ 388.11042 184.8
[M+HCOO]- 450.11136 207.5
[M+CH3COO]- 464.12701 204.0
[M+Na-2H]- 426.08783 196.9
[M]+ 405.11261 196.6
[M]- 405.11371 196.6
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.