CID 135459788

1-pentylisoquinoline-6,7-diol

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CCCCCC1=NC=CC2=CC(=C(C=C21)O)O

InChI

InChI=1S/C14H17NO2/c1-2-3-4-5-12-11-9-14(17)13(16)8-10(11)6-7-15-12/h6-9,16-17H,2-5H2,1H3

InChIKey

GWRRGGPIHMSQIJ-UHFFFAOYSA-N

Compound name

1-pentylisoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.12593 Da
Monoisotopic Mass: 3.7
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]+	232.13321	152.8
[M+Na]+	254.11515	161.4
[M-H]-	230.11865	153.5
[M+NH4]+	249.15975	169.8
[M+K]+	270.08909	156.7
[M+H-H2O]+	214.12319	146.1
[M+HCOO]-	276.12413	171.7
[M+CH3COO]-	290.13978	188.8
[M+Na-2H]-	252.10060	158.6
[M]+	231.12538	154.1
[M]-	231.12648	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.