CID 135434286

2-{3-[(5-bromo(2-thienyl))carbonylamino]phenyl}-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H10BrN3O5S
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=C(S2)Br)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H10BrN3O5S/c17-10-5-4-9(26-10)14(22)18-8-3-1-2-7(6-8)13-19-11(16(24)25)12(21)15(23)20-13/h1-6,21H,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
QHVBMTQIWVYOCZ-UHFFFAOYSA-N
Compound name
2-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.95245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.95973 177.7
[M+Na]+ 457.94167 188.5
[M-H]- 433.94517 184.9
[M+NH4]+ 452.98627 188.5
[M+K]+ 473.91561 175.0
[M+H-H2O]+ 417.94971 176.1
[M+HCOO]- 479.95065 190.0
[M+CH3COO]- 493.96630 215.0
[M+Na-2H]- 455.92712 178.5
[M]+ 434.95190 197.1
[M]- 434.95300 197.1
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.