CID 89032

21744-84-3

Structural Information

Molecular Formula

SMILES

CN1C(=O)COC2=CC=CC=C21

InChI

InChI=1S/C9H9NO2/c1-10-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3

InChIKey

DBJMEBUKQVZWMD-UHFFFAOYSA-N

Compound name

4-methyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 516
Patents: 163.06332 Da
Monoisotopic Mass: 1.1
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]+	164.07060	130.2
[M+Na]+	186.05254	139.3
[M-H]-	162.05604	134.2
[M+NH4]+	181.09714	149.6
[M+K]+	202.02648	138.3
[M+H-H2O]+	146.06058	123.8
[M+HCOO]-	208.06152	150.2
[M+CH3COO]-	222.07717	177.5
[M+Na-2H]-	184.03799	139.2
[M]+	163.06277	130.1
[M]-	163.06387	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe