CID 3033344

5-[1-(2-methylpropylsulfanyl)ethyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C13H22N2O2S2
SMILES
CCCC1(C(=O)NC(=S)NC1=O)C(C)SCC(C)C
InChI
InChI=1S/C13H22N2O2S2/c1-5-6-13(9(4)19-7-8(2)3)10(16)14-12(18)15-11(13)17/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18)
InChIKey
PETJLHNLZCDVKA-UHFFFAOYSA-N
Compound name
5-[1-(2-methylpropylsulfanyl)ethyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11227 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11955 164.3
[M+Na]+ 325.10149 169.1
[M-H]- 301.10499 160.9
[M+NH4]+ 320.14609 177.9
[M+K]+ 341.07543 163.2
[M+H-H2O]+ 285.10953 159.1
[M+HCOO]- 347.11047 165.4
[M+CH3COO]- 361.12612 199.4
[M+Na-2H]- 323.08694 159.9
[M]+ 302.11172 162.8
[M]- 302.11282 162.8
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.