CID 370318

Nsc643176

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₆

SMILES

COC1=CC(=CC(=C1OC)OC)C=C2C(=O)NC(=O)NC2=O

InChI

InChI=1S/C14H14N2O6/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(17)15-14(19)16-13(8)18/h4-6H,1-3H3,(H2,15,16,17,18,19)

InChIKey

NILAHWJMFWKLKH-UHFFFAOYSA-N

Compound name

5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 15
Patents: 306.08517 Da
Monoisotopic Mass: 0.9
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]+	307.09245	166.7
[M+Na]+	329.07439	175.3
[M-H]-	305.07789	168.6
[M+NH4]+	324.11899	177.8
[M+K]+	345.04833	171.4
[M+H-H2O]+	289.08243	158.5
[M+HCOO]-	351.08337	182.9
[M+CH3COO]-	365.09902	200.3
[M+Na-2H]-	327.05984	167.1
[M]+	306.08462	167.0
[M]-	306.08572	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe