CID 50490

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

Structural Information

Molecular Formula
C18H15NO3
SMILES
COC1=CC=C(C=C1)CC2=CN=CC3=CC4=C(C=C32)OCO4
InChI
InChI=1S/C18H15NO3/c1-20-15-4-2-12(3-5-15)6-13-9-19-10-14-7-17-18(8-16(13)14)22-11-21-17/h2-5,7-10H,6,11H2,1H3
InChIKey
NJESQUBSNGEGAY-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1052 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 165.6
[M+Na]+ 316.09442 175.0
[M-H]- 292.09792 174.4
[M+NH4]+ 311.13902 180.8
[M+K]+ 332.06836 172.7
[M+H-H2O]+ 276.10246 157.4
[M+HCOO]- 338.10340 184.8
[M+CH3COO]- 352.11905 178.1
[M+Na-2H]- 314.07987 172.4
[M]+ 293.10465 169.9
[M]- 293.10575 169.9
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.