CID 708458

18600-52-7

Structural Information

Molecular Formula

C₁₄H₈ClNO₂

SMILES

C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(17)18-13/h1-8H

InChIKey

OMXNVOLVJFGYGQ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 257.02435 Da
Monoisotopic Mass: 3.6
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]+	258.031626	152.4
[M+Na]+	280.013568	164.4
[M-H]-	256.017074	160.0
[M+NH4]+	275.058173	168.7
[M+K]+	295.987508	159.6
[M+H-H2O]+	240.021610	144.6
[M+HCOO]-	302.022551	170.2
[M+CH3COO]-	316.038201	166.1
[M+Na-2H]-	277.999016	161.5
[M]+	257.02380142	156.8
[M]-	257.02489858	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe