CID 135580315

Mls001173656

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O

SMILES

C1=CC=C(C(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2)Cl

InChI

InChI=1S/C16H11ClN2O/c17-13-7-3-1-5-11(13)9-10-15-18-14-8-4-2-6-12(14)16(20)19-15/h1-10H,(H,18,19,20)/b10-9+

InChIKey

GVTQWTBKPKRCFL-MDZDMXLPSA-N

Compound name

2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 3
Patents: 282.056 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]+	283.06328	162.2
[M+Na]+	305.04522	173.1
[M-H]-	281.04872	165.8
[M+NH4]+	300.08982	176.6
[M+K]+	321.01916	164.4
[M+H-H2O]+	265.05326	153.6
[M+HCOO]-	327.05420	177.3
[M+CH3COO]-	341.06985	173.6
[M+Na-2H]-	303.03067	169.2
[M]+	282.05545	163.0
[M]-	282.05655	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe