CID 3061177

R(-)-thiohexital

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CCC#C[C@@H](C)C1(C(=O)NC(=S)NC1=O)C=C
InChI
InChI=1S/C12H14N2O2S/c1-4-6-7-8(3)12(5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1
InChIKey
TWNCVEBCZAWXDX-MRVPVSSYSA-N
Compound name
5-ethenyl-5-[(2R)-hex-3-yn-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 152.5
[M+Na]+ 273.06682 161.2
[M+NH4]+ 268.11142 155.5
[M+K]+ 289.04076 150.5
[M-H]- 249.07032 142.8
[M+Na-2H]- 271.05227 152.1
[M]+ 250.07705 150.3
[M]- 250.07815 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.