CID 505952

Chembl308017

Structural Information

Molecular Formula
C17H24ClN3O
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)N)Cl
InChI
InChI=1S/C17H24ClN3O/c1-11-3-2-4-14-10-13(7-8-21(11)14)20-17(22)12-5-6-16(19)15(18)9-12/h5-6,9,11,13-14H,2-4,7-8,10,19H2,1H3,(H,20,22)/t11-,13+,14-/m1/s1
InChIKey
BAILQXXSJWMUPI-KWCYVHTRSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-3-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16808 177.1
[M+Na]+ 344.15002 181.5
[M-H]- 320.15352 181.3
[M+NH4]+ 339.19462 191.0
[M+K]+ 360.12396 175.6
[M+H-H2O]+ 304.15806 169.1
[M+HCOO]- 366.15900 187.9
[M+CH3COO]- 380.17465 212.4
[M+Na-2H]- 342.13547 177.1
[M]+ 321.16025 170.9
[M]- 321.16135 170.9
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.