CID 46740

1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol

Structural Information

Molecular Formula
C19H22ClNO2
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC
InChI
InChI=1S/C19H22ClNO2/c1-21-10-9-14-11-19(23-2)18(22)12-16(14)17(21)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,11-12,17,22H,5,8-10H2,1-2H3
InChIKey
DSTWURHEHMZWEI-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

77
Patents

331.1339 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14118 178.3
[M+Na]+ 354.12312 186.9
[M-H]- 330.12662 182.9
[M+NH4]+ 349.16772 192.6
[M+K]+ 370.09706 180.2
[M+H-H2O]+ 314.13116 170.3
[M+HCOO]- 376.13210 190.8
[M+CH3COO]- 390.14775 209.0
[M+Na-2H]- 352.10857 180.3
[M]+ 331.13335 180.6
[M]- 331.13445 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe