CID 3038010

Brn 0927809

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₄S

SMILES

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

InChI

InChI=1S/C12H11N3O4S/c1-19-7-4-2-6(3-5-7)13-11(20)8-9(16)14-12(18)15-10(8)17/h2-5,8H,1H3,(H,13,20)(H2,14,15,16,17,18)

InChIKey

OITCKBVRAUTPLF-UHFFFAOYSA-N

Compound name

N-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.04703 Da
Monoisotopic Mass: 0.1
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]+	294.054306	163.8
[M+Na]+	316.036248	170.5
[M-H]-	292.039754	165.0
[M+NH4]+	311.080853	175.0
[M+K]+	332.010188	164.8
[M+H-H2O]+	276.044290	156.1
[M+HCOO]-	338.045231	175.2
[M+CH3COO]-	352.060881	196.9
[M+Na-2H]-	314.021696	163.3
[M]+	293.04648142	160.5
[M]-	293.04757858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.