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
3
Annotation Hits

4
References

551
Patents

243.033 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04028 142.8
[M+Na]+ 266.02222 152.3
[M-H]- 242.02572 143.8
[M+NH4]+ 261.06682 153.8
[M+K]+ 281.99616 148.5
[M+H-H2O]+ 226.03026 130.9
[M+HCOO]- 288.03120 149.7
[M+CH3COO]- 302.04685 153.7
[M+Na-2H]- 264.00767 145.9
[M]+ 243.03245 150.4
[M]- 243.03355 150.4
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