CID 5930000

Nsc160062

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CCOC(=O)/C(=C/C1=CC2=C3C(=C1)CCCN3CCC2)/C#N
InChI
InChI=1S/C18H20N2O2/c1-2-22-18(21)16(12-19)11-13-9-14-5-3-7-20-8-4-6-15(10-13)17(14)20/h9-11H,2-8H2,1H3/b16-11+
InChIKey
KAAPRTWJDNWDGB-LFIBNONCSA-N
Compound name
ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 171.4
[M+Na]+ 319.14169 178.4
[M-H]- 295.14519 172.2
[M+NH4]+ 314.18629 185.4
[M+K]+ 335.11563 170.8
[M+H-H2O]+ 279.14973 157.2
[M+HCOO]- 341.15067 181.6
[M+CH3COO]- 355.16632 214.7
[M+Na-2H]- 317.12714 173.4
[M]+ 296.15192 164.2
[M]- 296.15302 164.2
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.