CID 54530046

Dtxsid401120798

Structural Information

Molecular Formula
C22H21NO
SMILES
C1CC2=CC(=CC3=C2N(C1)CCC3)C=C4CC5=CC=CC=C5C4=O
InChI
InChI=1S/C22H21NO/c24-22-19(14-16-5-1-2-8-20(16)22)13-15-11-17-6-3-9-23-10-4-7-18(12-15)21(17)23/h1-2,5,8,11-13H,3-4,6-7,9-10,14H2
InChIKey
YVWGLGCGEKNNSV-UHFFFAOYSA-N
Compound name
2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.16232 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.169596 175.3
[M+Na]+ 338.151538 181.2
[M-H]- 314.155044 181.2
[M+NH4]+ 333.196143 192.9
[M+K]+ 354.125478 173.5
[M+H-H2O]+ 298.159580 165.8
[M+HCOO]- 360.160521 188.8
[M+CH3COO]- 374.176171 184.7
[M+Na-2H]- 336.136986 176.9
[M]+ 315.16177142 170.2
[M]- 315.16286858 170.2
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

patents stripe