CID 73824605

5-nitro-2-(propylthio)-4,6(1h,5h)-pyrimidinedione

Structural Information

Molecular Formula
C7H9N3O4S
SMILES
CCCSC1=NC(=O)C(C(=O)N1)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4S/c1-2-3-15-7-8-5(11)4(10(13)14)6(12)9-7/h4H,2-3H2,1H3,(H,8,9,11,12)
InChIKey
KKCWQZSYOUMQFJ-UHFFFAOYSA-N
Compound name
5-nitro-2-propylsulfanyl-1H-pyrimidine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.03137 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.038646 145.4
[M+Na]+ 254.020588 152.8
[M-H]- 230.024094 145.3
[M+NH4]+ 249.065193 159.9
[M+K]+ 269.994528 145.3
[M+H-H2O]+ 214.028630 143.3
[M+HCOO]- 276.029571 160.3
[M+CH3COO]- 290.045221 178.7
[M+Na-2H]- 252.006036 149.0
[M]+ 231.03082142 143.6
[M]- 231.03191858 143.6
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

No patent data available for this compound.