CID 40805

53525-94-3

Structural Information

Molecular Formula
C17H22Cl2N2O
SMILES
CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H22Cl2N2O/c1-21-8-7-11-3-2-4-16(13(11)10-21)20-17(22)12-5-6-14(18)15(19)9-12/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,13-,16?/m1/s1
InChIKey
MWEVQAAGLFTBSC-BXKKICEVSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11093 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.118206 179.1
[M+Na]+ 363.100148 184.7
[M-H]- 339.103654 183.0
[M+NH4]+ 358.144753 193.2
[M+K]+ 379.074088 177.9
[M+H-H2O]+ 323.108190 171.7
[M+HCOO]- 385.109131 184.4
[M+CH3COO]- 399.124781 187.5
[M+Na-2H]- 361.085596 178.7
[M]+ 340.11038142 175.8
[M]- 340.11147858 175.8
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.