CID 11267121

Chembl1178966

Structural Information

Molecular Formula
C20H18N2O2
SMILES
COC1=C(C2=NC=CC3=C2C(=C1)C=CN3CC4=CC=CC=C4)OC
InChI
InChI=1S/C20H18N2O2/c1-23-17-12-15-9-11-22(13-14-6-4-3-5-7-14)16-8-10-21-19(18(15)16)20(17)24-2/h3-12H,13H2,1-2H3
InChIKey
VIBSUIFGOIKLQZ-UHFFFAOYSA-N
Compound name
6-benzyl-11,12-dimethoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),7,9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.13684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14412 177.2
[M+Na]+ 341.12606 186.0
[M-H]- 317.12956 182.2
[M+NH4]+ 336.17066 190.9
[M+K]+ 357.10000 180.4
[M+H-H2O]+ 301.13410 166.2
[M+HCOO]- 363.13504 194.9
[M+CH3COO]- 377.15069 187.7
[M+Na-2H]- 339.11151 184.4
[M]+ 318.13629 181.1
[M]- 318.13739 181.1
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