CID 3087787

Brn 5947023

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C

InChI

InChI=1S/C11H11NO3/c1-7(13)8-3-4-9-10(5-8)15-6-11(14)12(9)2/h3-5H,6H2,1-2H3

InChIKey

XTLDCEGIZIGZTI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 205.0739 Da
Monoisotopic Mass: 0.7
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]+	206.081176	141.1
[M+Na]+	228.063118	150.2
[M-H]-	204.066624	145.3
[M+NH4]+	223.107723	158.9
[M+K]+	244.037058	149.2
[M+H-H2O]+	188.071160	134.6
[M+HCOO]-	250.072101	159.9
[M+CH3COO]-	264.087751	187.0
[M+Na-2H]-	226.048566	147.2
[M]+	205.07335142	142.3
[M]-	205.07444858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe