CID 25084503

Scopoline

Structural Information

Molecular Formula
C8H13NO2
SMILES
CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3
InChI
InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1
InChIKey
MEGPURSNXMUDAE-RLMOJYMMSA-N
Compound name
(1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1031
Patents

155.09464 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 130.0
[M+Na]+ 178.083858 136.6
[M-H]- 154.087364 126.7
[M+NH4]+ 173.128463 156.9
[M+K]+ 194.057798 135.7
[M+H-H2O]+ 138.091900 127.1
[M+HCOO]- 200.092841 140.8
[M+CH3COO]- 214.108491 142.1
[M+Na-2H]- 176.069306 137.8
[M]+ 155.09409142 133.8
[M]- 155.09518858 133.8
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