CID 27186

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

Structural Information

Molecular Formula
C14H16NO3
SMILES
CCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC
InChI
InChI=1S/C14H16NO3/c1-3-5-15-6-4-10-7-12-14(18-9-17-12)13(16-2)11(10)8-15/h4,6-8H,3,5,9H2,1-2H3/q+1
InChIKey
DZDYYOXJAGQUID-UHFFFAOYSA-N
Compound name
4-methoxy-6-propyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11302 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12030 155.0
[M+Na]+ 269.10224 164.6
[M-H]- 245.10574 161.0
[M+NH4]+ 264.14684 172.5
[M+K]+ 285.07618 158.2
[M+H-H2O]+ 229.11028 151.1
[M+HCOO]- 291.11122 174.0
[M+CH3COO]- 305.12687 187.6
[M+Na-2H]- 267.08769 164.6
[M]+ 246.11247 159.4
[M]- 246.11357 159.4
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.