CID 24987875

Nelonicline

Structural Information

Molecular Formula
C17H19N3OS
SMILES
C1C2CC3CN(C2)CC1C3OC4=NN=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2
InChIKey
QZDCYUCETTWCMO-UHFFFAOYSA-N
Compound name
2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

265
Patents

313.12488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 164.8
[M+Na]+ 336.11410 177.4
[M+NH4]+ 331.15870 176.4
[M+K]+ 352.08804 168.6
[M-H]- 312.11760 166.0
[M+Na-2H]- 334.09955 165.0
[M]+ 313.12433 167.5
[M]- 313.12543 167.5
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