CID 31136

22309-31-5

Structural Information

Molecular Formula
C20H23Cl2NO4S
SMILES
CN1CCC2=CC(=C(C=C2C1CCS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl)OC)OC
InChI
InChI=1S/C20H23Cl2NO4S/c1-23-8-6-13-10-19(26-2)20(27-3)12-15(13)18(23)7-9-28(24,25)14-4-5-16(21)17(22)11-14/h4-5,10-12,18H,6-9H2,1-3H3
InChIKey
XSYMWUIOOWKVPR-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.07248 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.07976 198.1
[M+Na]+ 466.06170 207.7
[M-H]- 442.06520 204.0
[M+NH4]+ 461.10630 209.7
[M+K]+ 482.03564 201.4
[M+H-H2O]+ 426.06974 191.4
[M+HCOO]- 488.07068 201.0
[M+CH3COO]- 502.08633 226.3
[M+Na-2H]- 464.04715 198.1
[M]+ 443.07193 207.4
[M]- 443.07303 207.4
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.