CID 209627

20068-41-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

CCOC(=O)CN1CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C12H13NO4/c1-2-16-11(14)8-13-7-9-5-3-4-6-10(9)17-12(13)15/h3-6H,2,7-8H2,1H3

InChIKey

AGILOUWCNJCUIT-UHFFFAOYSA-N

Compound name

ethyl 2-(2-oxo-4H-1,3-benzoxazin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.08446 Da
Monoisotopic Mass: 1.5
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]+	236.09174	149.3
[M+Na]+	258.07368	156.8
[M-H]-	234.07718	152.8
[M+NH4]+	253.11828	165.4
[M+K]+	274.04762	156.2
[M+H-H2O]+	218.08172	142.0
[M+HCOO]-	280.08266	167.9
[M+CH3COO]-	294.09831	190.3
[M+Na-2H]-	256.05913	155.5
[M]+	235.08391	151.7
[M]-	235.08501	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe