CID 9554198

Brasofensine

Structural Information

Molecular Formula
C16H20Cl2N2O
SMILES
CN1C2CCC1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC
InChI
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11?,12-,13-,16?/m1/s1
InChIKey
NRLIFEGHTNUYFL-MTKJPOGLSA-N
Compound name
(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

1295
Patents

326.09528 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10256 178.3
[M+Na]+ 349.08450 187.2
[M-H]- 325.08800 183.1
[M+NH4]+ 344.12910 196.7
[M+K]+ 365.05844 180.6
[M+H-H2O]+ 309.09254 171.7
[M+HCOO]- 371.09348 188.2
[M+CH3COO]- 385.10913 188.9
[M+Na-2H]- 347.06995 178.2
[M]+ 326.09473 181.1
[M]- 326.09583 181.1
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