CID 3078877

123172-49-6

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CC1C(=O)NC2=C(O1)C=C(C=C2)C(=O)C3=CC=CC=C3

InChI

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

InChIKey

JKWSYIDKCIEIMG-UHFFFAOYSA-N

Compound name

7-benzoyl-2-methyl-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.08954 Da
Monoisotopic Mass: 2.6
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]+	268.096816	159.3
[M+Na]+	290.078758	166.9
[M-H]-	266.082264	164.8
[M+NH4]+	285.123363	173.1
[M+K]+	306.052698	163.3
[M+H-H2O]+	250.086800	151.0
[M+HCOO]-	312.087741	176.1
[M+CH3COO]-	326.103391	170.6
[M+Na-2H]-	288.064206	164.4
[M]+	267.08899142	157.6
[M]-	267.09008858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.