CID 146026959

Ropanicant

Structural Information

Molecular Formula
C11H13ClN2O
SMILES
C1[C@H]2C[C@H]2N[C@@H]1COC3=CN=C(C=C3)Cl
InChI
InChI=1S/C11H13ClN2O/c12-11-2-1-9(5-13-11)15-6-8-3-7-4-10(7)14-8/h1-2,5,7-8,10,14H,3-4,6H2/t7-,8-,10+/m0/s1
InChIKey
PYSCVJMLJRHJGJ-OYNCUSHFSA-N
Compound name
(1R,3S,5R)-3-[(6-chloropyridin-3-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

224.07164 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07892 150.4
[M+Na]+ 247.06086 161.1
[M-H]- 223.06436 154.1
[M+NH4]+ 242.10546 164.2
[M+K]+ 263.03480 154.6
[M+H-H2O]+ 207.06890 143.1
[M+HCOO]- 269.06984 165.3
[M+CH3COO]- 283.08549 162.0
[M+Na-2H]- 245.04631 154.5
[M]+ 224.07109 153.0
[M]- 224.07219 153.0
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

No patent data available for this compound.