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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.