CID 2724150

84030-12-6

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CCC1(C(=O)NC(=S)NC1=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C13H14N2O2S/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChIKey

FOKRXEOEPBXDII-UHFFFAOYSA-N

Compound name

5-ethyl-5-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 262.0776 Da
Monoisotopic Mass: 2.4
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]+	263.08488	157.7
[M+Na]+	285.06682	166.2
[M-H]-	261.07032	159.2
[M+NH4]+	280.11142	173.1
[M+K]+	301.04076	159.9
[M+H-H2O]+	245.07486	151.2
[M+HCOO]-	307.07580	168.3
[M+CH3COO]-	321.09145	190.1
[M+Na-2H]-	283.05227	158.2
[M]+	262.07705	154.5
[M]-	262.07815	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe