CID 3032537

Thiohexital

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

CCC#CC(C)C1(C(=O)NC(=S)NC1=O)CC=C

InChI

InChI=1S/C13H16N2O2S/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,8H2,1,3H3,(H2,14,15,16,17,18)

InChIKey

ZGYJMOZAMSVQBT-UHFFFAOYSA-N

Compound name

5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 264.09326 Da
Monoisotopic Mass: 2.2
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]+	265.10054	161.4
[M+Na]+	287.08248	170.2
[M-H]-	263.08598	158.7
[M+NH4]+	282.12708	175.1
[M+K]+	303.05642	163.9
[M+H-H2O]+	247.09052	150.2
[M+HCOO]-	309.09146	165.3
[M+CH3COO]-	323.10711	197.4
[M+Na-2H]-	285.06793	158.8
[M]+	264.09271	153.3
[M]-	264.09381	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe