CID 3087780

Brn 5966578

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CN1C(=O)COC2=C1C=CC(=C2)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H13NO3/c1-17-13-8-7-12(9-14(13)20-10-15(17)18)16(19)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChIKey

HTYIAUSIYYSNMN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.08954 Da
Monoisotopic Mass: 2.4
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]+	268.09682	158.8
[M+Na]+	290.07876	166.9
[M-H]-	266.08226	165.7
[M+NH4]+	285.12336	173.3
[M+K]+	306.05270	164.2
[M+H-H2O]+	250.08680	150.2
[M+HCOO]-	312.08774	177.1
[M+CH3COO]-	326.10339	170.8
[M+Na-2H]-	288.06421	164.4
[M]+	267.08899	159.0
[M]-	267.09009	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe