CID 11564684

Ecgonidine

Structural Information

Molecular Formula
C9H13NO2
SMILES
CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O
InChI
InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)/t6-,8-/m1/s1
InChIKey
HZGRVVUQEIBCMS-HTRCEHHLSA-N
Compound name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1942
Patents

167.09464 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 135.7
[M+Na]+ 190.083858 143.1
[M-H]- 166.087364 135.9
[M+NH4]+ 185.128463 157.9
[M+K]+ 206.057798 141.0
[M+H-H2O]+ 150.091900 130.7
[M+HCOO]- 212.092841 153.1
[M+CH3COO]- 226.108491 177.4
[M+Na-2H]- 188.069306 139.5
[M]+ 167.09409142 133.7
[M]- 167.09518858 133.7
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