CID 43567

4-(3,4-dichlorobenzyl)-6,7-dimethoxyisoquinoline methanesulfonate

Structural Information

Molecular Formula
C18H15Cl2NO2
SMILES
COC1=C(C=C2C(=C1)C=NC=C2CC3=CC(=C(C=C3)Cl)Cl)OC
InChI
InChI=1S/C18H15Cl2NO2/c1-22-17-7-13-10-21-9-12(14(13)8-18(17)23-2)5-11-3-4-15(19)16(20)6-11/h3-4,6-10H,5H2,1-2H3
InChIKey
IRCJGYALPWMHJE-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.04797 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05525 176.4
[M+Na]+ 370.03719 188.2
[M-H]- 346.04069 182.4
[M+NH4]+ 365.08179 191.3
[M+K]+ 386.01113 181.2
[M+H-H2O]+ 330.04523 168.6
[M+HCOO]- 392.04617 188.4
[M+CH3COO]- 406.06182 188.0
[M+Na-2H]- 368.02264 180.5
[M]+ 347.04742 184.3
[M]- 347.04852 184.3
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

patents stripe