CID 11084502

3-chloro-2h-1,4-benzoxazin-2-one

Structural Information

Molecular Formula

C₈H₄ClNO₂

SMILES

C1=CC=C2C(=C1)N=C(C(=O)O2)Cl

InChI

InChI=1S/C8H4ClNO2/c9-7-8(11)12-6-4-2-1-3-5(6)10-7/h1-4H

InChIKey

FLFBJLVWUWOFTE-UHFFFAOYSA-N

Compound name

3-chloro-1,4-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 180.99306 Da
Monoisotopic Mass: 2.3
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]+	182.000336	128.9
[M+Na]+	203.982278	141.3
[M-H]-	179.985784	133.6
[M+NH4]+	199.026883	148.7
[M+K]+	219.956218	138.4
[M+H-H2O]+	163.990320	123.3
[M+HCOO]-	225.991261	147.5
[M+CH3COO]-	240.006911	144.1
[M+Na-2H]-	201.967726	140.0
[M]+	180.99251142	133.4
[M]-	180.99360858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe