CID 3034591

67196-44-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂S

SMILES

CC1CC(=C(CC12C(=O)NC(=S)NC2=O)C)C

InChI

InChI=1S/C12H16N2O2S/c1-6-4-8(3)12(5-7(6)2)9(15)13-11(17)14-10(12)16/h8H,4-5H2,1-3H3,(H2,13,14,15,16,17)

InChIKey

MPUNOTZOFTXVOA-UHFFFAOYSA-N

Compound name

8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 252.09325 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]+	253.100526	155.1
[M+Na]+	275.082468	163.5
[M-H]-	251.085974	155.4
[M+NH4]+	270.127073	171.7
[M+K]+	291.056408	157.8
[M+H-H2O]+	235.090510	149.6
[M+HCOO]-	297.091451	163.0
[M+CH3COO]-	311.107101	189.5
[M+Na-2H]-	273.067916	154.3
[M]+	252.09270142	150.1
[M]-	252.09379858	150.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.