CID 3000715

Thiopental

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂S

SMILES

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

InChI

InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChIKey

IUJDSEJGGMCXSG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7338
References: 21069
Patents: 242.1089 Da
Monoisotopic Mass: 2.9
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]+	243.11618	158.0
[M+Na]+	265.09812	166.6
[M+NH4]+	260.14272	164.9
[M+K]+	281.07206	158.3
[M-H]-	241.10162	156.3
[M+Na-2H]-	263.08357	160.0
[M]+	242.10835	158.9
[M]-	242.10945	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe