CID 131752498

Avenalumin ii

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

COC1=CC=CC(=C1)/C=C\C2=NC3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-

InChIKey

NODJLUIXDICTEH-KTKRTIGZSA-N

Compound name

2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 279.08954 Da
Monoisotopic Mass: 3.3
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]+	280.096816	162.3
[M+Na]+	302.078758	172.4
[M-H]-	278.082264	169.7
[M+NH4]+	297.123363	176.6
[M+K]+	318.052698	168.5
[M+H-H2O]+	262.086800	153.2
[M+HCOO]-	324.087741	184.1
[M+CH3COO]-	338.103391	174.9
[M+Na-2H]-	300.064206	170.3
[M]+	279.08899142	166.0
[M]-	279.09008858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.