CID 3038130

28921-29-1

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃S

SMILES

COC1=CC=C(C=C1)N2C(=O)CC(=O)NC2=S

InChI

InChI=1S/C11H10N2O3S/c1-16-8-4-2-7(3-5-8)13-10(15)6-9(14)12-11(13)17/h2-5H,6H2,1H3,(H,12,14,17)

InChIKey

BEXQTUOZCTYWFF-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 250.04121 Da
Monoisotopic Mass: 1.1
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]+	251.048486	153.1
[M+Na]+	273.030428	162.0
[M-H]-	249.033934	156.1
[M+NH4]+	268.075033	167.6
[M+K]+	289.004368	157.0
[M+H-H2O]+	233.038470	145.7
[M+HCOO]-	295.039411	166.1
[M+CH3COO]-	309.055061	189.1
[M+Na-2H]-	271.015876	153.7
[M]+	250.04066142	152.1
[M]-	250.04175858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.