CID 491457

1-(3',4'-dimethyoxyphenyl)-3-(2-chloro-3-quinolinyl)-1,1-dicyane-methyl)-propanone

Structural Information

Molecular Formula
C23H18ClN3O3
SMILES
COC1=C(C=C(C=C1)C(=O)CC(C2=CC3=CC=CC=C3N=C2Cl)C(C#N)C#N)OC
InChI
InChI=1S/C23H18ClN3O3/c1-29-21-8-7-15(10-22(21)30-2)20(28)11-17(16(12-25)13-26)18-9-14-5-3-4-6-19(14)27-23(18)24/h3-10,16-17H,11H2,1-2H3
InChIKey
BUHJHAHMKODSTG-UHFFFAOYSA-N
Compound name
2-[1-(2-chloroquinolin-3-yl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.10367 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11095 198.8
[M+Na]+ 442.09289 208.9
[M-H]- 418.09639 201.6
[M+NH4]+ 437.13749 205.2
[M+K]+ 458.06683 200.1
[M+H-H2O]+ 402.10093 181.7
[M+HCOO]- 464.10187 204.0
[M+CH3COO]- 478.11752 243.6
[M+Na-2H]- 440.07834 196.4
[M]+ 419.10312 194.2
[M]- 419.10422 194.2
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.