CID 9614919

Brasofensine

Structural Information

Molecular Formula
C16H20Cl2N2O
SMILES
CN1[C@H]2CC[C@@H]1[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+/m0/s1
InChIKey
NRLIFEGHTNUYFL-QJDHNRDASA-N
Compound name
(E)-1-[(1R,2R,3S,5S)-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

1306
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.