CID 45502

63937-63-3

Structural Information

Molecular Formula
C20H22Cl3NO2
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)Cl)Cl)Cl)OC)OC
InChI
InChI=1S/C20H22Cl3NO2/c1-24-7-6-13-10-18(25-2)19(26-3)11-14(13)17(24)5-4-12-8-15(21)20(23)16(22)9-12/h8-11,17H,4-7H2,1-3H3
InChIKey
ZKPVYCVFENOVKF-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-2-methyl-1-[2-(3,4,5-trichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07162 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07890 193.0
[M+Na]+ 436.06084 203.4
[M-H]- 412.06434 197.1
[M+NH4]+ 431.10544 205.7
[M+K]+ 452.03478 196.2
[M+H-H2O]+ 396.06888 185.8
[M+HCOO]- 458.06982 196.0
[M+CH3COO]- 472.08547 225.0
[M+Na-2H]- 434.04629 191.6
[M]+ 413.07107 199.6
[M]- 413.07217 199.6
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.