CID 211114

22309-30-4

Structural Information

Molecular Formula
C20H23Cl2NO2S
SMILES
CN1CCC2=CC(=C(C=C2C1CCSC3=CC(=C(C=C3)Cl)Cl)OC)OC
InChI
InChI=1S/C20H23Cl2NO2S/c1-23-8-6-13-10-19(24-2)20(25-3)12-15(13)18(23)7-9-26-14-4-5-16(21)17(22)11-14/h4-5,10-12,18H,6-9H2,1-3H3
InChIKey
RIKYAIJPMPLOAU-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dichlorophenyl)sulfanylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.08264 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08992 191.6
[M+Na]+ 434.07186 201.0
[M-H]- 410.07536 197.0
[M+NH4]+ 429.11646 204.7
[M+K]+ 450.04580 193.8
[M+H-H2O]+ 394.07990 184.5
[M+HCOO]- 456.08084 195.3
[M+CH3COO]- 470.09649 222.9
[M+Na-2H]- 432.05731 190.0
[M]+ 411.08209 199.8
[M]- 411.08319 199.8
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.