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-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

538
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.