CID 3083570

Thiotetrabarbital

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂S

SMILES

CCCC(CC)C1(C(=O)NC(=S)NC1=O)CC

InChI

InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)

InChIKey

SSWATJQIZBUQQZ-UHFFFAOYSA-N

Compound name

5-ethyl-5-hexan-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 256.12454 Da
Monoisotopic Mass: 3.4
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]+	257.131816	157.9
[M+Na]+	279.113758	164.1
[M-H]-	255.117264	155.4
[M+NH4]+	274.158363	173.5
[M+K]+	295.087698	159.2
[M+H-H2O]+	239.121800	152.5
[M+HCOO]-	301.122741	166.1
[M+CH3COO]-	315.138391	191.0
[M+Na-2H]-	277.099206	156.1
[M]+	256.12399142	155.8
[M]-	256.12508858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe