CID 11127215

Ecgonone methyl ester

Structural Information

Molecular Formula
C10H15NO3
SMILES
CN1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)OC
InChI
InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1
InChIKey
WXEMSGQRTGSYOG-LKEWCRSYSA-N
Compound name
methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

197.1052 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.11248 142.6
[M+Na]+ 220.09442 150.1
[M-H]- 196.09792 144.0
[M+NH4]+ 215.13902 164.4
[M+K]+ 236.06836 148.8
[M+H-H2O]+ 180.10246 137.5
[M+HCOO]- 242.10340 160.1
[M+CH3COO]- 256.11905 185.2
[M+Na-2H]- 218.07987 144.9
[M]+ 197.10465 142.5
[M]- 197.10575 142.5
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