CID 3035307

1155-96-0

Structural Information

Molecular Formula
C15H27N3O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CCN(CC)CC
InChI
InChI=1S/C15H27N3O2S/c1-5-8-11(4)15(9-10-18(6-2)7-3)12(19)16-14(21)17-13(15)20/h11H,5-10H2,1-4H3,(H2,16,17,19,20,21)
InChIKey
HXVVYIBIOZEEFK-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)ethyl]-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1824 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.189676 173.4
[M+Na]+ 336.171618 177.5
[M-H]- 312.175124 171.6
[M+NH4]+ 331.216223 186.9
[M+K]+ 352.145558 173.3
[M+H-H2O]+ 296.179660 167.0
[M+HCOO]- 358.180601 182.1
[M+CH3COO]- 372.196251 208.3
[M+Na-2H]- 334.157066 170.3
[M]+ 313.18185142 172.9
[M]- 313.18294858 172.9
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.