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]+ 249.172326 160.3
[M+Na]+ 271.154268 168.1
[M-H]- 247.157774 161.1
[M+NH4]+ 266.198873 176.5
[M+K]+ 287.128208 158.0
[M+H-H2O]+ 231.162310 156.4
[M+HCOO]- 293.163251 177.0
[M+CH3COO]- 307.178901 186.6
[M+Na-2H]- 269.139716 166.1
[M]+ 248.16450142 159.7
[M]- 248.16559858 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.