CID 69135

5-nitrouracil

Structural Information

Molecular Formula
C4H3N3O4
SMILES
C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKey
TUARVSWVPPVUGS-UHFFFAOYSA-N
Compound name
5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

1382
Patents

157.01236 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.01964 122.8
[M+Na]+ 180.00158 132.5
[M-H]- 156.00508 122.3
[M+NH4]+ 175.04618 139.0
[M+K]+ 195.97552 125.6
[M+H-H2O]+ 140.00962 121.2
[M+HCOO]- 202.01056 145.4
[M+CH3COO]- 216.02621 161.9
[M+Na-2H]- 177.98703 132.8
[M]+ 157.01181 119.0
[M]- 157.01291 119.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe