CID 27166

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

Structural Information

Molecular Formula
C16H20NO3
SMILES
CC(C)CC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC
InChI
InChI=1S/C16H20NO3/c1-11(2)4-6-17-7-5-12-8-14-16(20-10-19-14)15(18-3)13(12)9-17/h5,7-9,11H,4,6,10H2,1-3H3/q+1
InChIKey
JRKNTTYTLXNOIV-UHFFFAOYSA-N
Compound name
4-methoxy-6-(3-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.14432 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15160 165.4
[M+Na]+ 297.13354 173.6
[M-H]- 273.13704 171.0
[M+NH4]+ 292.17814 181.5
[M+K]+ 313.10748 167.3
[M+H-H2O]+ 257.14158 161.2
[M+HCOO]- 319.14252 182.5
[M+CH3COO]- 333.15817 194.4
[M+Na-2H]- 295.11899 172.6
[M]+ 274.14377 169.7
[M]- 274.14487 169.7
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.