CID 169613

8-quinolyl acrylate

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

C=CC(=O)OC1=CC=CC2=C1N=CC=C2

InChI

InChI=1S/C12H9NO2/c1-2-11(14)15-10-7-3-5-9-6-4-8-13-12(9)10/h2-8H,1H2

InChIKey

XJCKBNNSMUEHQQ-UHFFFAOYSA-N

Compound name

quinolin-8-yl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 26
Patents: 199.06332 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]+	200.070596	140.5
[M+Na]+	222.052538	149.4
[M-H]-	198.056044	143.9
[M+NH4]+	217.097143	159.4
[M+K]+	238.026478	146.1
[M+H-H2O]+	182.060580	133.5
[M+HCOO]-	244.061521	162.6
[M+CH3COO]-	258.077171	184.1
[M+Na-2H]-	220.037986	148.6
[M]+	199.06277142	141.9
[M]-	199.06386858	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe