CID 246643

Ethyl 2-cyano-3,3-di(1-naphthyl)propionate

Structural Information

Molecular Formula
C26H21NO2
SMILES
CCOC(=O)C(C#N)C(C1=CC=CC2=CC=CC=C21)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H21NO2/c1-2-29-26(28)24(17-27)25(22-15-7-11-18-9-3-5-13-20(18)22)23-16-8-12-19-10-4-6-14-21(19)23/h3-16,24-25H,2H2,1H3
InChIKey
RRDOGGURDLJRMR-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3,3-dinaphthalen-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

379.15723 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16451 203.1
[M+Na]+ 402.14645 212.2
[M-H]- 378.14995 208.3
[M+NH4]+ 397.19105 214.2
[M+K]+ 418.12039 201.7
[M+H-H2O]+ 362.15449 187.2
[M+HCOO]- 424.15543 217.7
[M+CH3COO]- 438.17108 210.3
[M+Na-2H]- 400.13190 204.9
[M]+ 379.15668 199.6
[M]- 379.15778 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.