CID 31134

22309-29-1

Structural Information

Molecular Formula
C20H24ClNO2S
SMILES
CN1CCC2=CC(=C(C=C2C1CCSC3=CC=C(C=C3)Cl)OC)OC
InChI
InChI=1S/C20H24ClNO2S/c1-22-10-8-14-12-19(23-2)20(24-3)13-17(14)18(22)9-11-25-16-6-4-15(21)5-7-16/h4-7,12-13,18H,8-11H2,1-3H3
InChIKey
QKLZAEDJRYFKLY-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)sulfanylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.12164 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12892 186.9
[M+Na]+ 400.11086 195.3
[M-H]- 376.11436 192.7
[M+NH4]+ 395.15546 200.6
[M+K]+ 416.08480 188.8
[M+H-H2O]+ 360.11890 178.9
[M+HCOO]- 422.11984 195.6
[M+CH3COO]- 436.13549 217.8
[M+Na-2H]- 398.09631 186.6
[M]+ 377.12109 193.6
[M]- 377.12219 193.6
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.