CID 95877

2598-31-4

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

CC(=O)C1=C2C=CC=NC2=C(C=C1)O

InChI

InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3

InChIKey

HZTCLDNADGMACV-UHFFFAOYSA-N

Compound name

1-(8-hydroxyquinolin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 3448
Patents: 187.06332 Da
Monoisotopic Mass: 1.9
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]+	188.070596	137.2
[M+Na]+	210.052538	146.6
[M-H]-	186.056044	139.6
[M+NH4]+	205.097143	156.2
[M+K]+	226.026478	143.3
[M+H-H2O]+	170.060580	130.8
[M+HCOO]-	232.061521	157.8
[M+CH3COO]-	246.077171	181.2
[M+Na-2H]-	208.037986	144.6
[M]+	187.06277142	137.6
[M]-	187.06386858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe