CID 73824605

C7h9n3o4s

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 146.0
[M+Na]+ 254.02059 156.5
[M+NH4]+ 249.06519 151.7
[M+K]+ 269.99453 153.2
[M-H]- 230.02409 146.0
[M+Na-2H]- 252.00604 148.1
[M]+ 231.03082 147.4
[M]- 231.03192 147.4
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.