CID 491082

1-pentyl-6,7-dipropoxyisoquinoline

Structural Information

Molecular Formula
C20H29NO2
SMILES
CCCCCC1=NC=CC2=CC(=C(C=C21)OCCC)OCCC
InChI
InChI=1S/C20H29NO2/c1-4-7-8-9-18-17-15-20(23-13-6-3)19(22-12-5-2)14-16(17)10-11-21-18/h10-11,14-15H,4-9,12-13H2,1-3H3
InChIKey
WRSPRRCNSDEROA-UHFFFAOYSA-N
Compound name
1-pentyl-6,7-dipropoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.21982 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.22710 179.9
[M+Na]+ 338.20904 186.6
[M-H]- 314.21254 182.2
[M+NH4]+ 333.25364 194.8
[M+K]+ 354.18298 182.2
[M+H-H2O]+ 298.21708 171.2
[M+HCOO]- 360.21802 199.6
[M+CH3COO]- 374.23367 211.8
[M+Na-2H]- 336.19449 183.2
[M]+ 315.21927 186.9
[M]- 315.22037 186.9
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.