CID 45531

Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-6,7,8-trimethoxy-, hydrobromide

Structural Information

Molecular Formula
C21H26ClNO3
SMILES
CN1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC
InChI
InChI=1S/C21H26ClNO3/c1-23-12-11-15-13-18(24-2)20(25-3)21(26-4)19(15)17(23)10-7-14-5-8-16(22)9-6-14/h5-6,8-9,13,17H,7,10-12H2,1-4H3
InChIKey
UYIQXAYJXSJMHX-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.16013 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.167406 190.4
[M+Na]+ 398.149348 199.1
[M-H]- 374.152854 196.3
[M+NH4]+ 393.193953 203.7
[M+K]+ 414.123288 193.6
[M+H-H2O]+ 358.157390 181.5
[M+HCOO]- 420.158331 203.7
[M+CH3COO]- 434.173981 220.6
[M+Na-2H]- 396.134796 191.0
[M]+ 375.15958142 197.0
[M]- 375.16067858 197.0
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.