CID 130427

Rg 12915

Structural Information

Molecular Formula
C20H25ClN2O2
SMILES
C1CCC2C(C1)C3=C(O2)C(=CC(=C3)Cl)C(=O)NC4CN5CCC4CC5
InChI
InChI=1S/C20H25ClN2O2/c21-13-9-15-14-3-1-2-4-18(14)25-19(15)16(10-13)20(24)22-17-11-23-7-5-12(17)6-8-23/h9-10,12,14,17-18H,1-8,11H2,(H,22,24)
InChIKey
LDYMIBZOCSHLBG-UHFFFAOYSA-N
Compound name
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

360.16046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.167736 173.6
[M+Na]+ 383.149678 175.4
[M-H]- 359.153184 172.7
[M+NH4]+ 378.194283 191.3
[M+K]+ 399.123618 170.6
[M+H-H2O]+ 343.157720 166.1
[M+HCOO]- 405.158661 172.9
[M+CH3COO]- 419.174311 180.0
[M+Na-2H]- 381.135126 178.1
[M]+ 360.15991142 172.6
[M]- 360.16100858 172.6
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