CID 626114

Brn 5978637

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CSC)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S/c1-3-14(10-7-5-4-6-8-10)11(17)15-13(19)16(9-20-2)12(14)18/h4-8H,3,9H2,1-2H3,(H,15,17,19)
InChIKey
JOTXNUQCZJLZDO-UHFFFAOYSA-N
Compound name
5-ethyl-1-(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08817 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.095446 164.4
[M+Na]+ 315.077388 172.7
[M-H]- 291.080894 167.0
[M+NH4]+ 310.121993 179.1
[M+K]+ 331.051328 167.6
[M+H-H2O]+ 275.085430 157.2
[M+HCOO]- 337.086371 176.4
[M+CH3COO]- 351.102021 197.6
[M+Na-2H]- 313.062836 165.1
[M]+ 292.08762142 164.8
[M]- 292.08871858 164.8
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.