CID 548425

Brn 5992763

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CSC)CSC)C2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3S2/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3
InChIKey
XVOKCQVRDWDTRD-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09152 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 175.4
[M+Na]+ 375.08074 183.6
[M-H]- 351.08424 178.6
[M+NH4]+ 370.12534 188.7
[M+K]+ 391.05468 177.5
[M+H-H2O]+ 335.08878 168.2
[M+HCOO]- 397.08972 182.7
[M+CH3COO]- 411.10537 211.4
[M+Na-2H]- 373.06619 173.8
[M]+ 352.09097 179.5
[M]- 352.09207 179.5
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.