CID 3033383

66968-85-2

Structural Information

Molecular Formula
C13H22N2O2S
SMILES
CCCCCC(C)C1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C13H22N2O2S/c1-4-6-7-8-9(3)13(5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKey
UKTWGWVYYJHQQN-UHFFFAOYSA-N
Compound name
5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.1402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14748 166.3
[M+Na]+ 293.12942 174.5
[M+NH4]+ 288.17402 172.9
[M+K]+ 309.10336 165.7
[M-H]- 269.13292 164.5
[M+Na-2H]- 291.11487 167.8
[M]+ 270.13965 167.1
[M]- 270.14075 167.1
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.