CID 31145

22336-78-3

Structural Information

Molecular Formula
C20H23Cl2NO3S
SMILES
CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC
InChI
InChI=1S/C20H23Cl2NO3S/c1-23-8-6-13-10-19(25-2)20(26-3)12-15(13)18(23)7-9-27(24)14-4-5-16(21)17(22)11-14/h4-5,10-12,18H,6-9H2,1-3H3
InChIKey
AXEDMKGCQKEDCK-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dichlorophenyl)sulfinylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.07758 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08486 192.9
[M+Na]+ 450.06680 202.0
[M-H]- 426.07030 198.6
[M+NH4]+ 445.11140 205.2
[M+K]+ 466.04074 195.5
[M+H-H2O]+ 410.07484 186.1
[M+HCOO]- 472.07578 196.1
[M+CH3COO]- 486.09143 225.2
[M+Na-2H]- 448.05225 190.8
[M]+ 427.07703 201.5
[M]- 427.07813 201.5
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.