CID 491453

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

Structural Information

Molecular Formula
C22H16N2O
SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CC3=CC=CC=C3C=C2)C(C#N)C#N
InChI
InChI=1S/C22H16N2O/c23-14-20(15-24)21(13-22(25)17-7-2-1-3-8-17)19-11-10-16-6-4-5-9-18(16)12-19/h1-12,20-21H,13H2
InChIKey
MEFWHUSARDJKLF-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.12625 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13353 193.2
[M+Na]+ 347.11547 202.4
[M-H]- 323.11897 196.7
[M+NH4]+ 342.16007 202.1
[M+K]+ 363.08941 192.4
[M+H-H2O]+ 307.12351 176.3
[M+HCOO]- 369.12445 202.1
[M+CH3COO]- 383.14010 197.7
[M+Na-2H]- 345.10092 191.9
[M]+ 324.12570 184.0
[M]- 324.12680 184.0
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.