CID 42423

Isoquinoline, 3,4-dihydro-3-(p-chlorobenzyl)-6,7-dimethoxy-, hydrobromide

Structural Information

Molecular Formula
C18H18ClNO2
SMILES
COC1=C(C=C2C=NC(CC2=C1)CC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C18H18ClNO2/c1-21-17-9-13-8-16(7-12-3-5-15(19)6-4-12)20-11-14(13)10-18(17)22-2/h3-6,9-11,16H,7-8H2,1-2H3
InChIKey
OTOJFLVAMSEWCP-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1026 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10988 172.3
[M+Na]+ 338.09182 181.8
[M-H]- 314.09532 178.4
[M+NH4]+ 333.13642 187.7
[M+K]+ 354.06576 175.9
[M+H-H2O]+ 298.09986 163.8
[M+HCOO]- 360.10080 188.0
[M+CH3COO]- 374.11645 183.8
[M+Na-2H]- 336.07727 176.9
[M]+ 315.10205 177.1
[M]- 315.10315 177.1
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.