CID 504662

Chembl79597

Structural Information

Molecular Formula

C₁₀H₈ClNO₃

SMILES

CCOC1=NC2=C(C(=CC=C2)Cl)C(=O)O1

InChI

InChI=1S/C10H8ClNO3/c1-2-14-10-12-7-5-3-4-6(11)8(7)9(13)15-10/h3-5H,2H2,1H3

InChIKey

IKBJPGAZNDONQO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 225.01927 Da
Monoisotopic Mass: 2.7
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]+	226.02655	141.4
[M+Na]+	248.00849	153.6
[M-H]-	224.01199	146.1
[M+NH4]+	243.05309	159.5
[M+K]+	263.98243	150.9
[M+H-H2O]+	208.01653	135.4
[M+HCOO]-	270.01747	159.5
[M+CH3COO]-	284.03312	187.0
[M+Na-2H]-	245.99394	150.6
[M]+	225.01872	148.4
[M]-	225.01982	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.