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

10
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

literature stripe

Patent stripe

patents stripe