CID 54306

78886-63-2

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

C1=CC=C2C(=C1)C(=CC=C2Cl)C(=O)CN3C=CN=C3

InChI

InChI=1S/C15H11ClN2O/c16-14-6-5-13(11-3-1-2-4-12(11)14)15(19)9-18-8-7-17-10-18/h1-8,10H,9H2

InChIKey

LIGBNUZCJGECMR-UHFFFAOYSA-N

Compound name

1-(4-chloronaphthalen-1-yl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 270.056 Da
Monoisotopic Mass: 3.4
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]+	271.063276	158.7
[M+Na]+	293.045218	169.8
[M-H]-	269.048724	164.2
[M+NH4]+	288.089823	176.0
[M+K]+	309.019158	163.3
[M+H-H2O]+	253.053260	150.4
[M+HCOO]-	315.054201	176.8
[M+CH3COO]-	329.069851	171.5
[M+Na-2H]-	291.030666	164.3
[M]+	270.05545142	163.1
[M]-	270.05654858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe