CID 504663

Chembl79428

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCC1=C2C(=CC=C1)N=C(OC2=O)OCC

InChI

InChI=1S/C12H13NO3/c1-3-8-6-5-7-9-10(8)11(14)16-12(13-9)15-4-2/h5-7H,3-4H2,1-2H3

InChIKey

GQODVGKEVQQEND-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 219.08954 Da
Monoisotopic Mass: 2.8
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]+	220.096816	145.0
[M+Na]+	242.078758	155.6
[M-H]-	218.082264	149.6
[M+NH4]+	237.123363	162.5
[M+K]+	258.052698	154.1
[M+H-H2O]+	202.086800	137.9
[M+HCOO]-	264.087741	167.1
[M+CH3COO]-	278.103391	189.3
[M+Na-2H]-	240.064206	153.6
[M]+	219.08899142	150.7
[M]-	219.09008858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe