CID 3032306

Thialbarbital

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
C=CCC1(C(=O)NC(=S)NC1=O)C2CCCC=C2
InChI
InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)
InChIKey
PXLVRFQEBVNJOH-UHFFFAOYSA-N
Compound name
5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

669
Patents

264.09326 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 162.1
[M+Na]+ 287.08248 171.8
[M+NH4]+ 282.12708 169.7
[M+K]+ 303.05642 162.1
[M-H]- 263.08598 162.7
[M+Na-2H]- 285.06793 166.4
[M]+ 264.09271 163.9
[M]- 264.09381 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe