CID 46693

6-isoquinolinol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-7-methoxy-2-methyl-, hydrochloride

Structural Information

Molecular Formula
C19H22ClNO2
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)O
InChI
InChI=1S/C19H22ClNO2/c1-21-10-9-14-11-18(22)19(23-2)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
QQQSHNCYWFOMLT-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.