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]+ 314.18968 173.4
[M+Na]+ 336.17162 177.5
[M-H]- 312.17512 171.6
[M+NH4]+ 331.21622 186.9
[M+K]+ 352.14556 173.3
[M+H-H2O]+ 296.17966 167.0
[M+HCOO]- 358.18060 182.1
[M+CH3COO]- 372.19625 208.3
[M+Na-2H]- 334.15707 170.3
[M]+ 313.18185 172.9
[M]- 313.18295 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.