CID 3076756

2,3-piperazinedione, 1-(2-(4,5-dioxo-3-phenyl-2-thioxo-1-imidazolidinyl)ethyl)-

Structural Information

Molecular Formula
C15H14N4O4S
SMILES
C1CN(C(=O)C(=O)N1)CCN2C(=O)C(=O)N(C2=S)C3=CC=CC=C3
InChI
InChI=1S/C15H14N4O4S/c20-11-12(21)17(7-6-16-11)8-9-18-13(22)14(23)19(15(18)24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,20)
InChIKey
RCCXICKUXQFTMX-UHFFFAOYSA-N
Compound name
1-[2-(4,5-dioxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.07358 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08086 181.2
[M+Na]+ 369.06280 189.7
[M-H]- 345.06630 184.6
[M+NH4]+ 364.10740 190.5
[M+K]+ 385.03674 183.1
[M+H-H2O]+ 329.07084 172.4
[M+HCOO]- 391.07178 190.2
[M+CH3COO]- 405.08743 206.9
[M+Na-2H]- 367.04825 176.1
[M]+ 346.07303 179.0
[M]- 346.07413 179.0
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.