CID 27153

6-butyl-4-methoxy-1,3-dioxolo(4,5-g)isoquinolinium bromide

Structural Information

Molecular Formula
C15H18NO3
SMILES
CCCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC
InChI
InChI=1S/C15H18NO3/c1-3-4-6-16-7-5-11-8-13-15(19-10-18-13)14(17-2)12(11)9-16/h5,7-9H,3-4,6,10H2,1-2H3/q+1
InChIKey
XTINWQXCNBDLIQ-UHFFFAOYSA-N
Compound name
6-butyl-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

260.12866 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13594 160.0
[M+Na]+ 283.11788 169.1
[M-H]- 259.12138 165.8
[M+NH4]+ 278.16248 176.8
[M+K]+ 299.09182 162.5
[M+H-H2O]+ 243.12592 155.9
[M+HCOO]- 305.12686 178.6
[M+CH3COO]- 319.14251 190.6
[M+Na-2H]- 281.10333 169.0
[M]+ 260.12811 164.7
[M]- 260.12921 164.7
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.