CID 115618

3-(2-quinolyloxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1=CC=C2C(=C1)C=CC(=N2)OCC(CO)O

InChI

InChI=1S/C12H13NO3/c14-7-10(15)8-16-12-6-5-9-3-1-2-4-11(9)13-12/h1-6,10,14-15H,7-8H2

InChIKey

DHGDNDUPFCKHED-UHFFFAOYSA-N

Compound name

3-quinolin-2-yloxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 219.08954 Da
Monoisotopic Mass: 0.8
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]+	220.096816	146.7
[M+Na]+	242.078758	153.8
[M-H]-	218.082264	147.0
[M+NH4]+	237.123363	163.3
[M+K]+	258.052698	150.6
[M+H-H2O]+	202.086800	139.8
[M+HCOO]-	264.087741	165.4
[M+CH3COO]-	278.103391	183.4
[M+Na-2H]-	240.064206	153.8
[M]+	219.08899142	147.3
[M]-	219.09008858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe