CID 135511239

1-propylisoquinoline-6,7-diol

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCCC1=NC=CC2=CC(=C(C=C21)O)O

InChI

InChI=1S/C12H13NO2/c1-2-3-10-9-7-12(15)11(14)6-8(9)4-5-13-10/h4-7,14-15H,2-3H2,1H3

InChIKey

YDVIRPBQBKUWJV-UHFFFAOYSA-N

Compound name

1-propylisoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.10192	143.5
[M+Na]+	226.08386	153.0
[M-H]-	202.08736	144.7
[M+NH4]+	221.12846	161.7
[M+K]+	242.05780	148.8
[M+H-H2O]+	186.09190	137.3
[M+HCOO]-	248.09284	163.1
[M+CH3COO]-	262.10849	182.8
[M+Na-2H]-	224.06931	150.4
[M]+	203.09409	144.2
[M]-	203.09519	144.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.