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]+ 288.19582 170.7
[M+Na]+ 310.17776 178.2
[M-H]- 286.18126 173.3
[M+NH4]+ 305.22236 186.7
[M+K]+ 326.15170 174.3
[M+H-H2O]+ 270.18580 162.4
[M+HCOO]- 332.18674 191.1
[M+CH3COO]- 346.20239 205.9
[M+Na-2H]- 308.16321 175.0
[M]+ 287.18799 177.0
[M]- 287.18909 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.