CID 727451

Dtxsid20975468

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)NC2=O)OC

InChI

InChI=1S/C13H12N2O4S/c1-18-9-4-3-7(6-10(9)19-2)5-8-11(16)14-13(20)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20)

InChIKey

RHNGPWBWGMSBFJ-UHFFFAOYSA-N

Compound name

5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 17
Patents: 292.0518 Da
Monoisotopic Mass: 1.5
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]+	293.059076	164.4
[M+Na]+	315.041018	172.9
[M-H]-	291.044524	166.0
[M+NH4]+	310.085623	176.6
[M+K]+	331.014958	166.6
[M+H-H2O]+	275.049060	157.0
[M+HCOO]-	337.050001	175.6
[M+CH3COO]-	351.065651	194.9
[M+Na-2H]-	313.026466	163.1
[M]+	292.05125142	163.3
[M]-	292.05234858	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe