CID 54713243

Chembl206511

Structural Information

Molecular Formula
C12H9N3O6S
SMILES
C=CCN1C(=NC(=C(C1=O)O)C(=O)O)C2=C(C=CS2)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O6S/c1-2-4-14-10(9-6(15(20)21)3-5-22-9)13-7(12(18)19)8(16)11(14)17/h2-3,5,16H,1,4H2,(H,18,19)
InChIKey
KMRMIWMMZHINFN-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.0212 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02848 167.1
[M+Na]+ 346.01042 175.5
[M-H]- 322.01392 170.2
[M+NH4]+ 341.05502 178.6
[M+K]+ 361.98436 166.6
[M+H-H2O]+ 306.01846 164.4
[M+HCOO]- 368.01940 183.2
[M+CH3COO]- 382.03505 193.7
[M+Na-2H]- 343.99587 168.4
[M]+ 323.02065 168.4
[M]- 323.02175 168.4
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.