CID 3059556

76776-99-3

Structural Information

Molecular Formula
C20H23N
SMILES
C1CC2CC(C3=CC=CC=C23)N(C1)CCC4=CC=CC=C4
InChI
InChI=1S/C20H23N/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19/h1-5,7-8,10-11,17,20H,6,9,12-15H2
InChIKey
KPDKETKEYKTLNN-UHFFFAOYSA-N
Compound name
9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.18304 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.190316 167.3
[M+Na]+ 300.172258 172.6
[M-H]- 276.175764 173.4
[M+NH4]+ 295.216863 185.3
[M+K]+ 316.146198 169.0
[M+H-H2O]+ 260.180300 160.8
[M+HCOO]- 322.181241 184.0
[M+CH3COO]- 336.196891 177.5
[M+Na-2H]- 298.157706 171.1
[M]+ 277.18249142 162.7
[M]- 277.18358858 162.7
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.