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]+ 316.227096 179.9
[M+Na]+ 338.209038 186.6
[M-H]- 314.212544 182.2
[M+NH4]+ 333.253643 194.8
[M+K]+ 354.182978 182.2
[M+H-H2O]+ 298.217080 171.2
[M+HCOO]- 360.218021 199.6
[M+CH3COO]- 374.233671 211.8
[M+Na-2H]- 336.194486 183.2
[M]+ 315.21927142 186.9
[M]- 315.22036858 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.