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]+ 294.112476 165.6
[M+Na]+ 316.094418 175.0
[M-H]- 292.097924 174.4
[M+NH4]+ 311.139023 180.8
[M+K]+ 332.068358 172.7
[M+H-H2O]+ 276.102460 157.4
[M+HCOO]- 338.103401 184.8
[M+CH3COO]- 352.119051 178.1
[M+Na-2H]- 314.079866 172.4
[M]+ 293.10465142 169.9
[M]- 293.10574858 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.