CID 101214

5,5'-dithiodiuracil

Structural Information

Molecular Formula
C8H6N4O4S2
SMILES
C1=C(C(=O)NC(=O)N1)SSC2=CNC(=O)NC2=O
InChI
InChI=1S/C8H6N4O4S2/c13-5-3(1-9-7(15)11-5)17-18-4-2-10-8(16)12-6(4)14/h1-2H,(H2,9,11,13,15)(H2,10,12,14,16)
InChIKey
QJVBBTQJGKITKK-UHFFFAOYSA-N
Compound name
5-[(2,4-dioxo-1H-pyrimidin-5-yl)disulfanyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

285.98303 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99031 155.8
[M+Na]+ 308.97225 167.5
[M-H]- 284.97575 153.0
[M+NH4]+ 304.01685 164.3
[M+K]+ 324.94619 157.3
[M+H-H2O]+ 268.98029 149.2
[M+HCOO]- 330.98123 161.9
[M+CH3COO]- 344.99688 164.9
[M+Na-2H]- 306.95770 157.4
[M]+ 285.98248 154.6
[M]- 285.98358 154.6
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

patents stripe