CID 491456

2-[1-(2-chloro-3-quinolyl)-3-oxo-3-phenyl-propyl]propanedinitrile

Structural Information

Molecular Formula
C21H14ClN3O
SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CC3=CC=CC=C3N=C2Cl)C(C#N)C#N
InChI
InChI=1S/C21H14ClN3O/c22-21-18(10-15-8-4-5-9-19(15)25-21)17(16(12-23)13-24)11-20(26)14-6-2-1-3-7-14/h1-10,16-17H,11H2
InChIKey
WHOJUYHVNRJWKN-UHFFFAOYSA-N
Compound name
2-[1-(2-chloroquinolin-3-yl)-3-oxo-3-phenylpropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.08255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08983 191.9
[M+Na]+ 382.07177 202.0
[M-H]- 358.07527 194.3
[M+NH4]+ 377.11637 199.6
[M+K]+ 398.04571 191.7
[M+H-H2O]+ 342.07981 174.8
[M+HCOO]- 404.08075 197.2
[M+CH3COO]- 418.09640 196.2
[M+Na-2H]- 380.05722 190.7
[M]+ 359.08200 184.5
[M]- 359.08310 184.5
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.