CID 103442

17687-24-0

Structural Information

Molecular Formula
C5H3N3O6
SMILES
C1(=C(NC(=O)NC1=O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)
InChIKey
OPGJGRWULGFTOS-UHFFFAOYSA-N
Compound name
5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

329
Patents

201.00218 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.00946 131.0
[M+Na]+ 223.99140 140.3
[M-H]- 199.99490 129.4
[M+NH4]+ 219.03600 144.6
[M+K]+ 239.96534 133.3
[M+H-H2O]+ 183.99944 129.3
[M+HCOO]- 246.00038 151.3
[M+CH3COO]- 260.01603 168.1
[M+Na-2H]- 221.97685 138.6
[M]+ 201.00163 127.5
[M]- 201.00273 127.5
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.