CID 491083

2-methyl-6,7-dipropoxy-1-propylisoquinoline

Structural Information

Molecular Formula
C19H28NO2
SMILES
CCCC1=[N+](C=CC2=CC(=C(C=C21)OCCC)OCCC)C
InChI
InChI=1S/C19H28NO2/c1-5-8-17-16-14-19(22-12-7-3)18(21-11-6-2)13-15(16)9-10-20(17)4/h9-10,13-14H,5-8,11-12H2,1-4H3/q+1
InChIKey
DTIREODFDHNEDL-UHFFFAOYSA-N
Compound name
2-methyl-6,7-dipropoxy-1-propylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.212 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21928 177.7
[M+Na]+ 325.20122 185.5
[M-H]- 301.20472 180.8
[M+NH4]+ 320.24582 193.1
[M+K]+ 341.17516 176.0
[M+H-H2O]+ 285.20926 172.2
[M+HCOO]- 347.21020 197.4
[M+CH3COO]- 361.22585 203.4
[M+Na-2H]- 323.18667 183.0
[M]+ 302.21145 183.4
[M]- 302.21255 183.4
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.