CID 854023

Epibatidine

Structural Information

Molecular Formula

C₁₁H₁₃ClN₂

SMILES

C1C[C@@H]2[C@H](C[C@H]1N2)C3=CN=C(C=C3)Cl

InChI

InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

InChIKey

NLPRAJRHRHZCQQ-IVZWLZJFSA-N

Compound name

(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 799
References: 3821
Patents: 208.07672 Da
Monoisotopic Mass: 2.2
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]+	209.08400	147.1
[M+Na]+	231.06594	155.8
[M-H]-	207.06944	149.0
[M+NH4]+	226.11054	168.6
[M+K]+	247.03988	150.1
[M+H-H2O]+	191.07398	140.4
[M+HCOO]-	253.07492	160.5
[M+CH3COO]-	267.09057	159.0
[M+Na-2H]-	229.05139	149.4
[M]+	208.07617	145.0
[M]-	208.07727	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe