CID 31588

22973-05-3

Structural Information

Molecular Formula
C20H24ClNO3S
SMILES
CN1CCC2=CC(=C(C=C2C1CCS(=O)C3=CC=C(C=C3)Cl)OC)OC
InChI
InChI=1S/C20H24ClNO3S/c1-22-10-8-14-12-19(24-2)20(25-3)13-17(14)18(22)9-11-26(23)16-6-4-15(21)5-7-16/h4-7,12-13,18H,8-11H2,1-3H3
InChIKey
XJZISZYICWIEQM-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)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

393.11655 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12383 189.0
[M+Na]+ 416.10577 197.0
[M-H]- 392.10927 194.9
[M+NH4]+ 411.15037 201.8
[M+K]+ 432.07971 191.2
[M+H-H2O]+ 376.11381 181.2
[M+HCOO]- 438.11475 197.0
[M+CH3COO]- 452.13040 220.1
[M+Na-2H]- 414.09122 187.9
[M]+ 393.11600 195.9
[M]- 393.11710 195.9
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.