CID 491076

1,2-dipropyl-3,4-dihydroisoquinolin-2-ium-6,7-diol

Structural Information

Molecular Formula
C15H22NO2
SMILES
CCCC1=[N+](CCC2=CC(=C(C=C21)O)O)CCC
InChI
InChI=1S/C15H21NO2/c1-3-5-13-12-10-15(18)14(17)9-11(12)6-8-16(13)7-4-2/h9-10,18H,3-8H2,1-2H3/p+1
InChIKey
FZGPEGGVECSFSK-UHFFFAOYSA-O
Compound name
1,2-dipropyl-3,4-dihydroisoquinolin-2-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.16505 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.17233 160.3
[M+Na]+ 271.15427 168.1
[M-H]- 247.15777 161.1
[M+NH4]+ 266.19887 176.5
[M+K]+ 287.12821 158.0
[M+H-H2O]+ 231.16231 156.4
[M+HCOO]- 293.16325 177.0
[M+CH3COO]- 307.17890 186.6
[M+Na-2H]- 269.13972 166.1
[M]+ 248.16450 159.7
[M]- 248.16560 159.7
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.