CID 27151

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

Structural Information

Molecular Formula
C13H14NO3
SMILES
CC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC
InChI
InChI=1S/C13H14NO3/c1-3-14-5-4-9-6-11-13(17-8-16-11)12(15-2)10(9)7-14/h4-7H,3,8H2,1-2H3/q+1
InChIKey
WMHMVPDWHITQSQ-UHFFFAOYSA-N
Compound name
6-ethyl-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

232.09737 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10465 150.0
[M+Na]+ 255.08659 160.0
[M-H]- 231.09009 156.2
[M+NH4]+ 250.13119 168.1
[M+K]+ 271.06053 153.9
[M+H-H2O]+ 215.09463 146.4
[M+HCOO]- 277.09557 169.3
[M+CH3COO]- 291.11122 184.6
[M+Na-2H]- 253.07204 160.2
[M]+ 232.09682 154.1
[M]- 232.09792 154.1
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.