CID 3855944

40070-86-8

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

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

InChI

InChI=1S/C12H9NO2/c14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12/h1-9H

InChIKey

MSOVDGWTDZNQGX-UHFFFAOYSA-N

Compound name

2-quinolin-4-ylpropanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 199.06332 Da
Monoisotopic Mass: 1.4
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]+	200.07060	140.3
[M+Na]+	222.05254	149.1
[M-H]-	198.05604	143.6
[M+NH4]+	217.09714	159.1
[M+K]+	238.02648	145.8
[M+H-H2O]+	182.06058	133.3
[M+HCOO]-	244.06152	162.3
[M+CH3COO]-	258.07717	184.8
[M+Na-2H]-	220.03799	148.4
[M]+	199.06277	141.8
[M]-	199.06387	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe