CID 3033438

5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C13H22N2O2S2
SMILES
CCCCSC(C)C1(C(=O)NC(=S)NC1=O)CCC
InChI
InChI=1S/C13H22N2O2S2/c1-4-6-8-19-9(3)13(7-5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKey
NSBPOSPONLVTIJ-UHFFFAOYSA-N
Compound name
5-(1-butylsulfanylethyl)-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 164.6
[M+Na]+ 325.10149 169.8
[M-H]- 301.10499 161.2
[M+NH4]+ 320.14609 178.3
[M+K]+ 341.07543 163.3
[M+H-H2O]+ 285.10953 159.2
[M+HCOO]- 347.11047 166.9
[M+CH3COO]- 361.12612 198.5
[M+Na-2H]- 323.08694 161.1
[M]+ 302.11172 163.7
[M]- 302.11282 163.7
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.