CID 36271

4-(p-chlorobenzyl)-6,7-dimethoxyisoquinoline hydrobromide

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C18H16ClNO2/c1-21-17-8-14-11-20-10-13(16(14)9-18(17)22-2)7-12-3-5-15(19)6-4-12/h3-6,8-11H,7H2,1-2H3
InChIKey
HFQNWJXWPXVHAD-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

313.08694 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 171.2
[M+Na]+ 336.07616 181.7
[M-H]- 312.07966 177.6
[M+NH4]+ 331.12076 186.7
[M+K]+ 352.05010 175.6
[M+H-H2O]+ 296.08420 162.6
[M+HCOO]- 358.08514 188.3
[M+CH3COO]- 372.10079 183.2
[M+Na-2H]- 334.06161 176.7
[M]+ 313.08639 177.3
[M]- 313.08749 177.3
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