CID 292880

40728-74-3

Structural Information

Molecular Formula

C₁₇H₁₅NO₅

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C17H15NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)16-18-12-7-5-4-6-11(12)17(19)23-16/h4-9H,1-3H3

InChIKey

ZNQZIMHWABGZNW-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 313.09503 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]+	314.102306	169.5
[M+Na]+	336.084248	180.6
[M-H]-	312.087754	177.7
[M+NH4]+	331.128853	182.8
[M+K]+	352.058188	178.9
[M+H-H2O]+	296.092290	160.2
[M+HCOO]-	358.093231	191.4
[M+CH3COO]-	372.108881	207.2
[M+Na-2H]-	334.069696	176.2
[M]+	313.09448142	177.8
[M]-	313.09557858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe