CID 491081

6,7-dipropoxy-1-propylisoquinoline

Structural Information

Molecular Formula
C18H25NO2
SMILES
CCCC1=NC=CC2=CC(=C(C=C21)OCCC)OCCC
InChI
InChI=1S/C18H25NO2/c1-4-7-16-15-13-18(21-11-6-3)17(20-10-5-2)12-14(15)8-9-19-16/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKey
XMMCMTARSCMINY-UHFFFAOYSA-N
Compound name
6,7-dipropoxy-1-propylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.18854 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.195816 170.7
[M+Na]+ 310.177758 178.2
[M-H]- 286.181264 173.3
[M+NH4]+ 305.222363 186.7
[M+K]+ 326.151698 174.3
[M+H-H2O]+ 270.185800 162.4
[M+HCOO]- 332.186741 191.1
[M+CH3COO]- 346.202391 205.9
[M+Na-2H]- 308.163206 175.0
[M]+ 287.18799142 177.0
[M]- 287.18908858 177.0
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.