CID 4962464

61553-69-3

Structural Information

Molecular Formula

C₁₆H₁₁NO₃

SMILES

C1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3OC2=O

InChI

InChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-13-16(19)20-15-9-5-4-8-12(15)17-13/h1-9H,10H2

InChIKey

FQENJNZYUGCSGH-UHFFFAOYSA-N

Compound name

3-phenacyl-1,4-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.07388 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]+	266.08116	157.2
[M+Na]+	288.06310	166.4
[M-H]-	264.06660	164.4
[M+NH4]+	283.10770	171.6
[M+K]+	304.03704	163.2
[M+H-H2O]+	248.07114	148.3
[M+HCOO]-	310.07208	178.3
[M+CH3COO]-	324.08773	169.8
[M+Na-2H]-	286.04855	165.4
[M]+	265.07333	159.7
[M]-	265.07443	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe