CID 43578

4-(p-chlorobenzyl)-6,7-methylenedioxyisoquinoline methanesulfonate

Structural Information

Molecular Formula
C17H12ClNO2
SMILES
C1OC2=C(O1)C3=C(C=C2)C(=CN=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H12ClNO2/c18-13-3-1-11(2-4-13)7-12-8-19-9-15-14(12)5-6-16-17(15)21-10-20-16/h1-6,8-9H,7,10H2
InChIKey
GTPVFXUIHGGSIJ-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-h]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.05566 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.062936 166.2
[M+Na]+ 320.044878 177.1
[M-H]- 296.048384 174.8
[M+NH4]+ 315.089483 182.2
[M+K]+ 336.018818 172.8
[M+H-H2O]+ 280.052920 158.6
[M+HCOO]- 342.053861 180.9
[M+CH3COO]- 356.069511 178.8
[M+Na-2H]- 318.030326 172.7
[M]+ 297.05511142 171.0
[M]- 297.05620858 171.0
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.