CID 505976

Chembl67269

Structural Information

Molecular Formula
C17H22Cl2N2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C(=CC(=C3)Cl)Cl)O
InChI
InChI=1S/C17H22Cl2N2O2/c1-10-3-2-4-13-9-12(5-6-21(10)13)20-17(23)14-7-11(18)8-15(19)16(14)22/h7-8,10,12-13,22H,2-6,9H2,1H3,(H,20,23)/t10-,12+,13-/m1/s1
InChIKey
AQTHUXWRIIVXKZ-KGYLQXTDSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3,5-dichloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.10583 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11311 181.5
[M+Na]+ 379.09505 187.4
[M-H]- 355.09855 184.5
[M+NH4]+ 374.13965 194.6
[M+K]+ 395.06899 180.7
[M+H-H2O]+ 339.10309 174.8
[M+HCOO]- 401.10403 185.6
[M+CH3COO]- 415.11968 213.0
[M+Na-2H]- 377.08050 180.3
[M]+ 356.10528 178.3
[M]- 356.10638 178.3
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.