CID 27188

6-benzyl-4-methoxy-1,3-dioxolo(4,5-g)isoquinolinium chloride

Structural Information

Molecular Formula
C18H16NO3
SMILES
COC1=C2C=[N+](C=CC2=CC3=C1OCO3)CC4=CC=CC=C4
InChI
InChI=1S/C18H16NO3/c1-20-17-15-11-19(10-13-5-3-2-4-6-13)8-7-14(15)9-16-18(17)22-12-21-16/h2-9,11H,10,12H2,1H3/q+1
InChIKey
GTGYBCPEEJYYSP-UHFFFAOYSA-N
Compound name
6-benzyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.113 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12028 168.7
[M+Na]+ 317.10222 177.6
[M-H]- 293.10572 177.6
[M+NH4]+ 312.14682 183.4
[M+K]+ 333.07616 169.9
[M+H-H2O]+ 277.11026 163.0
[M+HCOO]- 339.11120 187.4
[M+CH3COO]- 353.12685 195.8
[M+Na-2H]- 315.08767 177.7
[M]+ 294.11245 171.7
[M]- 294.11355 171.7
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.