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
1
Annotation Hits

1
References

668
Patents

155.09464 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 130.0
[M+Na]+ 178.08386 136.6
[M-H]- 154.08736 126.7
[M+NH4]+ 173.12846 156.9
[M+K]+ 194.05780 135.7
[M+H-H2O]+ 138.09190 127.1
[M+HCOO]- 200.09284 140.8
[M+CH3COO]- 214.10849 142.1
[M+Na-2H]- 176.06931 137.8
[M]+ 155.09409 133.8
[M]- 155.09519 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.