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]+ 251.084876 157.9
[M+Na]+ 273.066818 167.0
[M-H]- 249.070324 155.4
[M+NH4]+ 268.111423 172.0
[M+K]+ 289.040758 161.0
[M+H-H2O]+ 233.074860 146.8
[M+HCOO]- 295.075801 162.0
[M+CH3COO]- 309.091451 194.7
[M+Na-2H]- 271.052266 155.6
[M]+ 250.07705142 149.4
[M]- 250.07814858 149.4
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.