CID 10131048

Sofinicline

Structural Information

Molecular Formula

C₁₀H₁₁Cl₂N₃

SMILES

C1[C@H]2CN(C[C@H]2N1)C3=CC(=C(N=C3)Cl)Cl

InChI

InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1

InChIKey

MBQYQLWSBRANKQ-IMTBSYHQSA-N

Compound name

(1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 547
Patents: 243.033 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]+	244.04028	140.3
[M+Na]+	266.02222	150.4
[M+NH4]+	261.06682	145.6
[M+K]+	281.99616	146.6
[M-H]-	242.02572	139.7
[M+Na-2H]-	264.00767	144.3
[M]+	243.03245	140.9
[M]-	243.03355	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe