CID 419976

Methscopine

Structural Information

Molecular Formula
C9H16NO2
SMILES
C[N+]1(C2CC(CC1C3C2O3)O)C
InChI
InChI=1S/C9H16NO2/c1-10(2)6-3-5(11)4-7(10)9-8(6)12-9/h5-9,11H,3-4H2,1-2H3/q+1
InChIKey
IHDIVGVZYGVCEG-UHFFFAOYSA-N
Compound name
9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

170.1181 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.125376 130.7
[M+Na]+ 193.107318 141.8
[M-H]- 169.110824 133.9
[M+NH4]+ 188.151923 149.8
[M+K]+ 209.081258 134.2
[M+H-H2O]+ 153.115360 129.2
[M+HCOO]- 215.116301 145.2
[M+CH3COO]- 229.131951 175.8
[M+Na-2H]- 191.092766 140.4
[M]+ 170.11755142 131.9
[M]- 170.11864858 131.9
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

patents stripe