CID 104904

Ecgonine methyl ester

Structural Information

Molecular Formula
C10H17NO3
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
InChIKey
QIQNNBXHAYSQRY-UYXSQOIJSA-N
Compound name
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

240
References

714
Patents

199.12085 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.12813 144.8
[M+Na]+ 222.11007 151.6
[M-H]- 198.11357 144.8
[M+NH4]+ 217.15467 165.9
[M+K]+ 238.08401 150.0
[M+H-H2O]+ 182.11811 139.9
[M+HCOO]- 244.11905 160.5
[M+CH3COO]- 258.13470 183.5
[M+Na-2H]- 220.09552 146.5
[M]+ 199.12030 143.5
[M]- 199.12140 143.5
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