CID 54717319

Chembl383540

Structural Information

Molecular Formula
C10H7N3O6S
SMILES
CN1C(=NC(=C(C1=O)O)C(=O)O)C2=C(C=CS2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O6S/c1-12-8(7-4(13(18)19)2-3-20-7)11-5(10(16)17)6(14)9(12)15/h2-3,14H,1H3,(H,16,17)
InChIKey
HVWIMZGMCCCTMN-UHFFFAOYSA-N
Compound name
5-hydroxy-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

297.00555 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.01283 158.5
[M+Na]+ 319.99477 167.6
[M-H]- 295.99827 162.0
[M+NH4]+ 315.03937 171.2
[M+K]+ 335.96871 159.7
[M+H-H2O]+ 280.00281 156.1
[M+HCOO]- 342.00375 175.2
[M+CH3COO]- 356.01940 188.6
[M+Na-2H]- 317.98022 160.8
[M]+ 297.00500 159.9
[M]- 297.00610 159.9
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