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]+ 298.06294 166.2
[M+Na]+ 320.04488 177.1
[M-H]- 296.04838 174.8
[M+NH4]+ 315.08948 182.2
[M+K]+ 336.01882 172.8
[M+H-H2O]+ 280.05292 158.6
[M+HCOO]- 342.05386 180.9
[M+CH3COO]- 356.06951 178.8
[M+Na-2H]- 318.03033 172.7
[M]+ 297.05511 171.0
[M]- 297.05621 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.