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]+ 293.09545 164.4
[M+Na]+ 315.07739 172.7
[M-H]- 291.08089 167.0
[M+NH4]+ 310.12199 179.1
[M+K]+ 331.05133 167.6
[M+H-H2O]+ 275.08543 157.2
[M+HCOO]- 337.08637 176.4
[M+CH3COO]- 351.10202 197.6
[M+Na-2H]- 313.06284 165.1
[M]+ 292.08762 164.8
[M]- 292.08872 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.