CID 3033373

66968-54-5

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCC1(C(=O)NC(=S)N(C1=O)C)CCC(C)C
InChI
InChI=1S/C12H20N2O2S/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKey
XKLYOUATXDCMTL-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 155.9
[M+Na]+ 279.11376 163.4
[M-H]- 255.11726 155.2
[M+NH4]+ 274.15836 172.6
[M+K]+ 295.08770 159.5
[M+H-H2O]+ 239.12180 150.6
[M+HCOO]- 301.12274 165.7
[M+CH3COO]- 315.13839 194.7
[M+Na-2H]- 277.09921 154.0
[M]+ 256.12399 156.1
[M]- 256.12509 156.1
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.