CID 135434616

Chembl206458

Structural Information

Molecular Formula
C9H5N3O6S
SMILES
C1=C(SC=C1[N+](=O)[O-])C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H5N3O6S/c13-6-5(9(15)16)10-7(11-8(6)14)4-1-3(2-19-4)12(17)18/h1-2,13H,(H,15,16)(H,10,11,14)
InChIKey
OCGMXSCZNBNLMS-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.9899 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.99718 153.8
[M+Na]+ 305.97912 162.0
[M-H]- 281.98262 155.7
[M+NH4]+ 301.02372 166.0
[M+K]+ 321.95306 153.5
[M+H-H2O]+ 265.98716 151.5
[M+HCOO]- 327.98810 169.4
[M+CH3COO]- 342.00375 182.0
[M+Na-2H]- 303.96457 156.8
[M]+ 282.98935 152.6
[M]- 282.99045 152.6
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.