CID 3033295

64038-24-0

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CCC1(C(=O)NC(=S)NC1=O)CCC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O2S/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)
InChIKey
ADGPOOKVXFWMDP-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.09326 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 162.2
[M+Na]+ 299.08248 169.5
[M-H]- 275.08598 163.1
[M+NH4]+ 294.12708 176.8
[M+K]+ 315.05642 162.9
[M+H-H2O]+ 259.09052 155.3
[M+HCOO]- 321.09146 172.6
[M+CH3COO]- 335.10711 191.8
[M+Na-2H]- 297.06793 163.0
[M]+ 276.09271 159.0
[M]- 276.09381 159.0
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.