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

237
Patents

197.1052 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.112476 142.6
[M+Na]+ 220.094418 150.1
[M-H]- 196.097924 144.0
[M+NH4]+ 215.139023 164.4
[M+K]+ 236.068358 148.8
[M+H-H2O]+ 180.102460 137.5
[M+HCOO]- 242.103401 160.1
[M+CH3COO]- 256.119051 185.2
[M+Na-2H]- 218.079866 144.9
[M]+ 197.10465142 142.5
[M]- 197.10574858 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