CID 135434689

2-[4-[(5-bromofuran-2-carbonyl)amino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H8BrN3O6S
SMILES
C1=C(OC(=C1)Br)C(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C14H8BrN3O6S/c15-8-2-1-7(24-8)12(20)16-6-4-25-3-5(6)11-17-9(14(22)23)10(19)13(21)18-11/h1-4,19H,(H,16,20)(H,22,23)(H,17,18,21)
InChIKey
OAVPOIMSRIYQPZ-UHFFFAOYSA-N
Compound name
2-[4-[(5-bromofuran-2-carbonyl)amino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.93173 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.93901 175.7
[M+Na]+ 447.92095 188.3
[M-H]- 423.92445 184.9
[M+NH4]+ 442.96555 187.7
[M+K]+ 463.89489 177.0
[M+H-H2O]+ 407.92899 175.2
[M+HCOO]- 469.92993 190.4
[M+CH3COO]- 483.94558 211.7
[M+Na-2H]- 445.90640 176.3
[M]+ 424.93118 198.4
[M]- 424.93228 198.4
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.