CID 487615

1-ethyl-2-methyl-6,7-dipropoxy-isoquinolin-2-ium

Structural Information

Molecular Formula
C18H26NO2
SMILES
CCCOC1=C(C=C2C(=C1)C=C[N+](=C2CC)C)OCCC
InChI
InChI=1S/C18H26NO2/c1-5-10-20-17-12-14-8-9-19(4)16(7-3)15(14)13-18(17)21-11-6-2/h8-9,12-13H,5-7,10-11H2,1-4H3/q+1
InChIKey
XRTWCERRYNFERM-UHFFFAOYSA-N
Compound name
1-ethyl-2-methyl-6,7-dipropoxyisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.19635 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.20363 172.9
[M+Na]+ 311.18557 181.2
[M-H]- 287.18907 176.3
[M+NH4]+ 306.23017 188.9
[M+K]+ 327.15951 171.9
[M+H-H2O]+ 271.19361 167.6
[M+HCOO]- 333.19455 192.9
[M+CH3COO]- 347.21020 200.5
[M+Na-2H]- 309.17102 178.8
[M]+ 288.19580 178.3
[M]- 288.19690 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.