CID 48574

66941-93-3

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CCCC(C)C1(C(=O)NC(=O)NC1=O)CSCC=C
InChI
InChI=1S/C13H20N2O3S/c1-4-6-9(3)13(8-19-7-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18)
InChIKey
YCMMNVVFHMDXOL-UHFFFAOYSA-N
Compound name
5-pentan-2-yl-5-(prop-2-enylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.126756 163.9
[M+Na]+ 307.108698 169.8
[M-H]- 283.112204 161.2
[M+NH4]+ 302.153303 178.2
[M+K]+ 323.082638 164.6
[M+H-H2O]+ 267.116740 158.3
[M+HCOO]- 329.117681 172.3
[M+CH3COO]- 343.133331 195.3
[M+Na-2H]- 305.094146 161.9
[M]+ 284.11893142 163.0
[M]- 284.12002858 163.0
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.