CID 44002

Dimethoxy-6,7 benzyl-1 para-chlorobenzyl-4 isoquinoleine bromhydrate [french]

Structural Information

Molecular Formula
C25H22ClNO2
SMILES
COC1=C(C=C2C(=C1)C(=CN=C2CC3=CC=CC=C3)CC4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C25H22ClNO2/c1-28-24-14-21-19(12-18-8-10-20(26)11-9-18)16-27-23(22(21)15-25(24)29-2)13-17-6-4-3-5-7-17/h3-11,14-16H,12-13H2,1-2H3
InChIKey
QFSYPUUAQODKGQ-UHFFFAOYSA-N
Compound name
1-benzyl-4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1339 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14118 199.4
[M+Na]+ 426.12312 208.8
[M-H]- 402.12662 208.3
[M+NH4]+ 421.16772 210.6
[M+K]+ 442.09706 200.9
[M+H-H2O]+ 386.13116 188.2
[M+HCOO]- 448.13210 215.0
[M+CH3COO]- 462.14775 209.2
[M+Na-2H]- 424.10857 202.4
[M]+ 403.13335 205.4
[M]- 403.13445 205.4
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.