CID 30432

Brn 1581221

Structural Information

Molecular Formula

C₁₄H₁₀ClNO₂

SMILES

C1N(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H10ClNO2/c15-10-5-7-11(8-6-10)16-9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2

InChIKey

ISMBHSCIMJVEOX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.04 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]+	260.047276	154.5
[M+Na]+	282.029218	164.4
[M-H]-	258.032724	161.3
[M+NH4]+	277.073823	170.5
[M+K]+	298.003158	159.9
[M+H-H2O]+	242.037260	146.7
[M+HCOO]-	304.038201	169.4
[M+CH3COO]-	318.053851	167.0
[M+Na-2H]-	280.014666	161.6
[M]+	259.03945142	156.0
[M]-	259.04054858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.