CID 3063428

100849-45-4

Structural Information

Molecular Formula
C12H20N2O3S2
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CSC)CSC)CC
InChI
InChI=1S/C12H20N2O3S2/c1-5-12(6-2)9(15)13(7-18-3)11(17)14(8-19-4)10(12)16/h5-8H2,1-4H3
InChIKey
CXYSTQJHUVPTAU-UHFFFAOYSA-N
Compound name
5,5-diethyl-1,3-bis(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.09152 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09880 161.5
[M+Na]+ 327.08074 169.6
[M-H]- 303.08424 161.7
[M+NH4]+ 322.12534 177.1
[M+K]+ 343.05468 165.1
[M+H-H2O]+ 287.08878 156.0
[M+HCOO]- 349.08972 168.2
[M+CH3COO]- 363.10537 204.0
[M+Na-2H]- 325.06619 159.3
[M]+ 304.09097 166.6
[M]- 304.09207 166.6
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.