CID 27164

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

Structural Information

Molecular Formula
C16H20NO3
SMILES
CCCCC[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC
InChI
InChI=1S/C16H20NO3/c1-3-4-5-7-17-8-6-12-9-14-16(20-11-19-14)15(18-2)13(12)10-17/h6,8-10H,3-5,7,11H2,1-2H3/q+1
InChIKey
VYZIJFODNUOQME-UHFFFAOYSA-N
Compound name
4-methoxy-6-pentyl-[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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15160 165.0
[M+Na]+ 297.13354 173.6
[M-H]- 273.13704 170.5
[M+NH4]+ 292.17814 181.2
[M+K]+ 313.10748 166.7
[M+H-H2O]+ 257.14158 160.6
[M+HCOO]- 319.14252 183.2
[M+CH3COO]- 333.15817 193.6
[M+Na-2H]- 295.11899 173.4
[M]+ 274.14377 169.9
[M]- 274.14487 169.9
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.