CID 6434956

67050-03-7

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂S

SMILES

C/C=C/CC1(C(=O)NC(=S)NC1=O)CCC(C)C

InChI

InChI=1S/C13H20N2O2S/c1-4-5-7-13(8-6-9(2)3)10(16)14-12(18)15-11(13)17/h4-5,9H,6-8H2,1-3H3,(H2,14,15,16,17,18)/b5-4+

InChIKey

PDRBXJGLHOWRML-SNAWJCMRSA-N

Compound name

5-[(E)-but-2-enyl]-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.12454 Da
Monoisotopic Mass: 3.1
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]+	269.131816	161.2
[M+Na]+	291.113758	167.3
[M-H]-	267.117264	158.6
[M+NH4]+	286.158363	176.3
[M+K]+	307.087698	161.7
[M+H-H2O]+	251.121800	155.7
[M+HCOO]-	313.122741	169.3
[M+CH3COO]-	327.138391	192.5
[M+Na-2H]-	289.099206	158.9
[M]+	268.12399142	158.7
[M]-	268.12508858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.