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]+ 232.03865 145.4
[M+Na]+ 254.02059 152.8
[M-H]- 230.02409 145.3
[M+NH4]+ 249.06519 159.9
[M+K]+ 269.99453 145.3
[M+H-H2O]+ 214.02863 143.3
[M+HCOO]- 276.02957 160.3
[M+CH3COO]- 290.04522 178.7
[M+Na-2H]- 252.00604 149.0
[M]+ 231.03082 143.6
[M]- 231.03192 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.