CID 3075702

Tebanicline

Structural Information

Molecular Formula
C9H11ClN2O
SMILES
C1CN[C@H]1COC2=CN=C(C=C2)Cl
InChI
InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
InChIKey
MKTAGSRKQIGEBH-SSDOTTSWSA-N
Compound name
5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

54
References

2446
Patents

198.05598 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06326 134.2
[M+Na]+ 221.04520 141.6
[M-H]- 197.04870 136.2
[M+NH4]+ 216.08980 144.7
[M+K]+ 237.01914 140.2
[M+H-H2O]+ 181.05324 122.1
[M+HCOO]- 243.05418 148.8
[M+CH3COO]- 257.06983 182.6
[M+Na-2H]- 219.03065 140.9
[M]+ 198.05543 142.7
[M]- 198.05653 142.7
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