CID 2125315

2-(chloromethyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

C1=CC=C2C(=C1)C(=O)OC(=N2)CCl

InChI

InChI=1S/C9H6ClNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2

InChIKey

KKLTUGCIQRSGAH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 195.00871 Da
Monoisotopic Mass: 1.9
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]+	196.01599	134.1
[M+Na]+	217.99793	151.0
[M+NH4]+	213.04253	143.6
[M+K]+	233.97187	143.3
[M-H]-	194.00143	138.1
[M+Na-2H]-	215.98338	142.2
[M]+	195.00816	138.1
[M]-	195.00926	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe