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-chloro-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 224.07164 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.078916	150.4
[M+Na]+	247.060858	161.1
[M-H]-	223.064364	154.1
[M+NH4]+	242.105463	164.2
[M+K]+	263.034798	154.6
[M+H-H2O]+	207.068900	143.1
[M+HCOO]-	269.069841	165.3
[M+CH3COO]-	283.085491	162.0
[M+Na-2H]-	245.046306	154.5
[M]+	224.07109142	153.0
[M]-	224.07218858	153.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.