CID 42361

57464-38-7

Structural Information

Molecular Formula
C17H21Cl2NO2
SMILES
CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H21Cl2NO2/c1-20-7-6-11-8-14(4-2-13(11)10-20)22-17(21)12-3-5-15(18)16(19)9-12/h3,5,9,11,13-14H,2,4,6-8,10H2,1H3/t11?,13?,14-/m0/s1
InChIKey
AJOVZKGFRZEWHS-UBHUBRDASA-N
Compound name
[(6S)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] 3,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.09494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10222 177.3
[M+Na]+ 364.08416 183.6
[M-H]- 340.08766 181.4
[M+NH4]+ 359.12876 191.7
[M+K]+ 380.05810 177.5
[M+H-H2O]+ 324.09220 170.0
[M+HCOO]- 386.09314 181.8
[M+CH3COO]- 400.10879 209.1
[M+Na-2H]- 362.06961 176.6
[M]+ 341.09439 176.0
[M]- 341.09549 176.0
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.