CID 10017305

120578-03-2

Structural Information

Molecular Formula

C₁₈H₁₂ClNO

SMILES

C1=CC(=CC(=C1)C=O)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2

InChI

InChI=1S/C18H12ClNO/c19-16-7-5-15-6-9-17(20-18(15)11-16)8-4-13-2-1-3-14(10-13)12-21/h1-12H/b8-4+

InChIKey

JTRDWIOIDMLMNN-XBXARRHUSA-N

Compound name

3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 293.06073 Da
Monoisotopic Mass: 4.6
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]+	294.06801	166.2
[M+Na]+	316.04995	184.8
[M+NH4]+	311.09455	175.9
[M+K]+	332.02389	173.7
[M-H]-	292.05345	171.8
[M+Na-2H]-	314.03540	176.7
[M]+	293.06018	171.1
[M]-	293.06128	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe