CID 42356

57464-35-4

Structural Information

Molecular Formula
C17H22Cl2N2O
SMILES
CN1CC[C@H]2CC(CC[C@H]2C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H22Cl2N2O/c1-21-7-6-11-8-14(4-2-13(11)10-21)20-17(22)12-3-5-15(18)16(19)9-12/h3,5,9,11,13-14H,2,4,6-8,10H2,1H3,(H,20,22)/t11-,13-,14?/m0/s1
InChIKey
ATSKMBMRURKEBN-ULVQEXTCSA-N
Compound name
N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3,4-dichlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11093 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11821 179.1
[M+Na]+ 363.10015 184.7
[M-H]- 339.10365 183.0
[M+NH4]+ 358.14475 193.2
[M+K]+ 379.07409 177.9
[M+H-H2O]+ 323.10819 171.7
[M+HCOO]- 385.10913 184.4
[M+CH3COO]- 399.12478 187.5
[M+Na-2H]- 361.08560 178.7
[M]+ 340.11038 175.8
[M]- 340.11148 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.